ISDA: 9L65

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EJN

IUPAC Name: [2,6-bis(oxidanylidene)piperidin-1-yl] 18-(2,3-dimethylimidazol-1-ium-1-yl)octadecanoate

Formal Charge: 1

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CCCCCCCCCCCCCCCCC[n+]1cc[nH]c1)ON1C(=O)CCC1=O

InChI: InChI=1S/C25H41N3O4/c29-23-17-18-24(30)28(23)32-25(31)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-20-27-21-19-26-22-27/h19,21-22H,1-18,20H2/p+1

InChI Key: UHNKQEVZLNEQGS-UHFFFAOYSA-O

Physiochemical Descriptor:

Formula: C27 H46 N3 O4

Molecular weight: 476.672

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 0

Rotatable Bonds: 21

Heavy Atoms: 34

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[2,5-bis(oxidanylidene)pyrrolidin-1-yl] 18-(2,3-dimethylimidazol-1-ium-1-yl)octadecanoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H46N3O4/c1-24-28(2)22-23-29(24)21-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-27(33)34-30-25(31)19-20-26(30)32/h22-23H,3-21H2,1-2H3/q+1
InChIKey	InChI	1.06	AFNGCQCZVRYKKN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc[n+](CCCCCCCCCCCCCCCCCC(=O)ON2C(=O)CCC2=O)c1C
SMILES	CACTVS	3.385	Cn1cc[n+](CCCCCCCCCCCCCCCCCC(=O)ON2C(=O)CCC2=O)c1C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1n(cc[n+]1CCCCCCCCCCCCCCCCCC(=O)ON2C(=O)CCC2=O)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1n(cc[n+]1CCCCCCCCCCCCCCCCCC(=O)ON2C(=O)CCC2=O)C