ISDA: 9L64

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EI0

IUPAC Name: 1-hexadecyl-2-methyl-3-(phenylmethyl)imidazol-3-ium

Formal Charge: 1

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(C[n+]2cc[nH]c2)cc1

InChI: InChI=1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2/p+1

InChI Key: KKKDZZRICRFGSD-UHFFFAOYSA-O

Physiochemical Descriptor:

Formula: C27 H45 N2

Molecular weight: 397.660

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 0

Rotatable Bonds: 19

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-hexadecyl-2-methyl-3-(phenylmethyl)imidazol-3-ium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H45N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-28-23-24-29(26(28)2)25-27-20-17-16-18-21-27/h16-18,20-21,23-24H,3-15,19,22,25H2,1-2H3/q+1
InChIKey	InChI	1.06	ZZXUNAFAKNKXFW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCCCCCCCCCCCn1cc[n+](Cc2ccccc2)c1C
SMILES	CACTVS	3.385	CCCCCCCCCCCCCCCCn1cc[n+](Cc2ccccc2)c1C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCCCCCCn1cc[n+](c1C)Cc2ccccc2
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCCCCCCn1cc[n+](c1C)Cc2ccccc2

Chemical Database Mapping