ISDA: 9VXE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EUE

IUPAC Name: ~{N},~{N}-dimethyl-6-[(~{E})-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]naphthalen-2-amine

Formal Charge: 1

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C(=C/c1ccc2ccccc2c1)\C1=[NH+]c2ccccc2C1

InChI: InChI=1S/C20H15N/c1-2-6-17-13-15(9-11-16(17)5-1)10-12-19-14-18-7-3-4-8-20(18)21-19/h1-13H,14H2/p+1/b12-10+

InChI Key: NYELTOZZFBSOER-ZRDIBKRKSA-O

Physiochemical Descriptor:

Formula: C25 H27 N2

Molecular weight: 355.495

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 0

Rotatable Bonds: 8

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N},~{N}-dimethyl-6-[(~{E})-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]naphthalen-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H27N2/c1-25(2)22-8-6-7-9-23(22)27(5)24(25)15-11-18-10-12-20-17-21(26(3)4)14-13-19(20)16-18/h6-17H,1-5H3/q+1
InChIKey	InChI	1.06	FSLJFTJKQGKJNZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)c1ccc2cc(ccc2c1)\C=C\C3=[N+](C)c4ccccc4C3(C)C
SMILES	CACTVS	3.385	CN(C)c1ccc2cc(ccc2c1)C=CC3=[N+](C)c4ccccc4C3(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(c2ccccc2[N+](=C1/C=C/c3ccc4cc(ccc4c3)N(C)C)C)C
SMILES	OpenEye OEToolkits	2.0.7	CC1(c2ccccc2[N+](=C1C=Cc3ccc4cc(ccc4c3)N(C)C)C)C