ISDA: 22CD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1E3O

IUPAC Name: 2-[methyl-[6-[5-[(~{E})-2-(1-methylquinolin-1-ium-4-yl)ethenyl]thiophen-2-yl]naphthalen-2-yl]amino]ethanol

Formal Charge: 1

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C(=C\c1cc[nH+]c2ccccc12)/c1ccc(-c2ccc3ccccc3c2)s1

InChI: InChI=1S/C25H17NS/c1-2-6-20-17-21(10-9-18(20)5-1)25-14-13-22(27-25)12-11-19-15-16-26-24-8-4-3-7-23(19)24/h1-17H/p+1/b12-11+

InChI Key: LSSLSLCMZSPPRA-VAWYXSNFSA-O

Physiochemical Descriptor:

Formula: C29 H27 N2 O S

Molecular weight: 451.602

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[methyl-[6-[5-[(~{E})-2-(1-methylquinolin-1-ium-4-yl)ethenyl]thiophen-2-yl]naphthalen-2-yl]amino]ethanol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C29H27N2OS/c1-30(17-18-32)25-11-9-22-19-24(8-7-23(22)20-25)29-14-13-26(33-29)12-10-21-15-16-31(2)28-6-4-3-5-27(21)28/h3-16,19-20,32H,17-18H2,1-2H3/q+1
InChIKey	InChI	1.06	BGSYSNBTKSKVEM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(CCO)c1ccc2cc(ccc2c1)c3sc(cc3)/C=C/c4cc[n+](C)c5ccccc45
SMILES	CACTVS	3.385	CN(CCO)c1ccc2cc(ccc2c1)c3sc(cc3)C=Cc4cc[n+](C)c5ccccc45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[n+]1ccc(c2c1cccc2)/C=C/c3ccc(s3)c4ccc5cc(ccc5c4)N(C)CCO
SMILES	OpenEye OEToolkits	2.0.7	C[n+]1ccc(c2c1cccc2)C=Cc3ccc(s3)c4ccc5cc(ccc5c4)N(C)CCO