ISDA: 9UF6

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EO7

IUPAC Name: (2~{E})-1-ethyl-2-[(~{E})-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline

Formal Charge: 1

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1=Cc2ccccc2N/C1=C/C=C/c1ccc2ccccc2[nH+]1

InChI: InChI=1S/C21H16N2/c1-3-10-20-16(6-1)12-14-18(22-20)8-5-9-19-15-13-17-7-2-4-11-21(17)23-19/h1-15,22H/p+1/b9-5+,18-8+

InChI Key: REOCSPLXISDNLW-HJKRXEAPSA-O

Physiochemical Descriptor:

Formula: C25 H25 N2

Molecular weight: 353.479

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 0

Rotatable Bonds: 6

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{E})-1-ethyl-2-[(~{E})-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H25N2/c1-3-26-22(18-16-20-10-5-7-14-24(20)26)12-9-13-23-19-17-21-11-6-8-15-25(21)27(23)4-2/h5-19H,3-4H2,1-2H3/q+1
InChIKey	InChI	1.06	HQCBCYUEDZNVBO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN1/C(=C/C=C/c2ccc3ccccc3[n+]2CC)C=Cc4ccccc14
SMILES	CACTVS	3.385	CCN1C(=CC=Cc2ccc3ccccc3[n+]2CC)C=Cc4ccccc14
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC[n+]1c(ccc2c1cccc2)/C=C/C=C/3\C=Cc4ccccc4N3CC
SMILES	OpenEye OEToolkits	2.0.7	CC[n+]1c(ccc2c1cccc2)C=CC=C3C=Cc4ccccc4N3CC

Chemical Database Mapping