ISDA: 9X7O

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1E63

IUPAC Name: [1-(1H-benzimidazol-2-yl)-3-methyl-4-[2,2,2-tris(fluoranyl)ethoxy]pyridin-1-ium-2-yl]methanethiol

Formal Charge: 1

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc[n+](-c2nc3ccccc3[nH]2)cc1

InChI: InChI=1S/C12H10N3/c1-4-8-15(9-5-1)12-13-10-6-2-3-7-11(10)14-12/h1-9H,(H,13,14)/q+1

InChI Key: XOPFPFXWJMHARA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H15 F3 N3 O S

Molecular weight: 354.370

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[1-(1~{H}-benzimidazol-2-yl)-3-methyl-4-[2,2,2-tris(fluoranyl)ethoxy]pyridin-1-ium-2-yl]methanethiol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H14F3N3OS/c1-10-13(8-24)22(7-6-14(10)23-9-16(17,18)19)15-20-11-4-2-3-5-12(11)21-15/h2-7H,8-9H2,1H3,(H-,20,21,24)/p+1
InChIKey	InChI	1.06	LPDJBGMHXTXUGS-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	Cc1c(CS)[n+](ccc1OCC(F)(F)F)c2[nH]c3ccccc3n2
SMILES	CACTVS	3.385	Cc1c(CS)[n+](ccc1OCC(F)(F)F)c2[nH]c3ccccc3n2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(cc[n+](c1CS)c2[nH]c3ccccc3n2)OCC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cc[n+](c1CS)c2[nH]c3ccccc3n2)OCC(F)(F)F