ISDA: 9KSB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EKE

IUPAC Name: 2-[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]isoquinolin-2-ium-2-yl]ethanol

Formal Charge: 1

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(-c2ccc3c(c2)OCCO3)cc(-c2ccc3c[nH+]ccc3c2)c1

InChI: InChI=1S/C23H17NO2/c1-2-16(18-4-5-21-15-24-9-8-20(21)13-18)12-17(3-1)19-6-7-22-23(14-19)26-11-10-25-22/h1-9,12-15H,10-11H2/p+1

InChI Key: UFFZQPYVGAMFBO-UHFFFAOYSA-O

Physiochemical Descriptor:

Formula: C26 H24 N O3

Molecular weight: 398.474

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]isoquinolin-2-ium-2-yl]ethanol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H24NO3/c1-18-23(20-5-6-22-17-27(11-12-28)10-9-19(22)15-20)3-2-4-24(18)21-7-8-25-26(16-21)30-14-13-29-25/h2-10,15-17,28H,11-14H2,1H3/q+1
InChIKey	InChI	1.06	PHWWFLCYUUPOEK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1c(cccc1c2ccc3c[n+](CCO)ccc3c2)c4ccc5OCCOc5c4
SMILES	CACTVS	3.385	Cc1c(cccc1c2ccc3c[n+](CCO)ccc3c2)c4ccc5OCCOc5c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(cccc1c2ccc3c(c2)OCCO3)c4ccc5c[n+](ccc5c4)CCO
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cccc1c2ccc3c(c2)OCCO3)c4ccc5c[n+](ccc5c4)CCO