ISDA: 9RT3

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JJI

IUPAC Name: ~{N}-[2-[(~{E})-2-(1-methylpyridin-4-yl)-1-naphthalen-1-yl-ethenyl]sulfanylethyl]ethanamide

Formal Charge: 1

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C(=C\c1cccc2ccccc12)\c1cc[nH+]cc1

InChI: InChI=1S/C17H13N/c1-2-7-17-15(4-1)5-3-6-16(17)9-8-14-10-12-18-13-11-14/h1-13H/p+1/b9-8-

InChI Key: FLKDRTOVVLNOLV-HJWRWDBZSA-O

Physiochemical Descriptor:

Formula: C22 H23 N2 O S

Molecular weight: 363.496

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 8

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[2-[(~{E})-2-(1-methylpyridin-1-ium-4-yl)-1-naphthalen-1-yl-ethenyl]sulfanylethyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H22N2OS/c1-17(25)23-12-15-26-22(16-18-10-13-24(2)14-11-18)21-9-5-7-19-6-3-4-8-20(19)21/h3-11,13-14,16H,12,15H2,1-2H3/p+1/b22-16+
InChIKey	InChI	1.06	ZIHFLCVGRJGTGU-CJLVFECKSA-O
SMILES_CANONICAL	CACTVS	3.385	CC(=O)NCCSC(=C/c1cc[n+](C)cc1)/c2cccc3ccccc23
SMILES	CACTVS	3.385	CC(=O)NCCSC(=Cc1cc[n+](C)cc1)c2cccc3ccccc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)NCCS/C(=C/c1cc[n+](cc1)C)/c2cccc3c2cccc3
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)NCCSC(=Cc1cc[n+](cc1)C)c2cccc3c2cccc3