ACD/Name

What's New

Version 5.0 to 6.0

1. Integration of two naming standards in one product,
2. Multiplicative nomenclature support,
3. Multicomponent structures, and
4. Improved assignment of stereodescriptors

New Features in Illustrated Detail

1. Integration of two naming standards in one product

The newly integrated version of ACD/Name allows you to generate two types of systematic chemical names in one program:

• Names according to current recommendations of International Union of Pure & Applied Chemistry (IUPAC); and
• Accurate systematic names generated in accordance with CAS Index nomenclature rules.

IUPAC name		6-[(1S)-1-carboxyethyl]-4-oxo-4H-chromene-2-carboxylic acid - (1R)-1-phenylethanamine (1:2)
Index name		4H-1-benzopyran-6-acetic acid, 2-carboxy-α-methyl-4-oxo-, compd. with α-methylbenzenemethanamine (1:2)

2. Multiplicative nomenclature support

Multiplicative nomenclature is an important part of chemical nomenclature because it provides shorter and simpler names based on structural symmetry, by treating identical structural fragments only once in the name. ACD/Name now supports this type of nomenclature in accordance with the current IUPAC nomenclature and CAS Index recommendations.

Compounds with multiplicative nomenclature are named on the basis of the substituted parent compounds. Illustrated examples below:

IUPAC name: 2,2'-oxydiacetic acid Index name: Acetic acid, 2,2'-oxybis-

IUPAC name: 2,2',2'',2'''-[iminobis(ethane-2,1-diylnitrilo)]tetraethanol Index name: ethanol, 2,2',2'',2'''-[iminobis(2,1-ethanediylnitrilo)]tetrakis-

IUPAC name: 3,3'-[oxybis(chloromethanediyl)]dibenzoic acid Index name: benzoic acid, 3,3'-[oxybis(chloromethylene)]bis-

3. Multicomponent structures

IUPAC Name:

The current version of ACD/Name can now name additional multicomponent structures according to IUPAC recommendations. Previous versions treated compounds with only one senior component. The current version can name more complex compounds of neutral and charged components as well.

For example:

2-hydroxy-5-sulfobenzoic acid - pyrazine (2:3)

Index Name:

The new version of the product can name multicomponent structures according to CAS Index rules, previously refused by ACD/Index Name. Components may be neutral as well as charged.

For example:

7H-purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, compd. with 2- (diphenylmethoxy)-N,N-dimethylethanamine (2:1)

5-quinolinesulfonic acid, 8-hydroxy-, aluminum sodium salt (3:1:3)

4. Improved assignment of stereodescriptors

Version 6.0 of our software enables you to store the 3D coordinates of your structures (previously only 2D coordinates were taken into account). ACD/Name 6.0 allows you to generate accurate names for 3D structures. Stereo bonds in such structures are not necessary and are ignored to avoid contradiction.

The current version of ACD/Name allows assignment of special stereodescriptors to pseudochiral centers and enables you to distinguish between stereoisomers that cannot be described by absolute R/S descriptors.

For example:

IUPAC Name		(1S,2R,4R)-1-bromo-2,4- dimethylcyclohexane		(3-exo,8-anti)- 8-methylbicyclo[3.2.1]oct-6-en-3-ol
Index Name		cyclohexane, 1-bromo-2,4- dimethyl-, (1S,2R,4R)-		bicyclo[3.2.1]oct-6-en-3-ol, 8- methyl-, (3-exo,8-anti)-