Chemical Components in the PDB

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CVI : Summary

Code

CVI

One-letter code

X

Molecule name

CRYSTAL VIOLET

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(4-{bis[4-(dimethylamino)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium
OpenEye OEToolkits 1.5.0 [4-[bis(4-dimethylaminophenyl)methylidene]-1-cyclohexa-2,5-dienylidene]-dimethyl-azanium

Formula

C25 H30 N3

Formal charge

1

Molecular weight

372.526 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 C(=C1/C=C\C(=[N+](/C)C)C=C1)(\c2ccc(N(C)C)cc2)c3ccc(N(C)C)cc3
SMILES CACTVS 3.341 CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)=C3C=CC(C=C3)=[N+](C)C
SMILES OpenEye OEToolkits 1.5.0 CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C
Canonical SMILES CACTVS 3.341 CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)=C3C=CC(C=C3)=[N+](C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C

IUPAC InChI

InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1

IUPAC InChI key

LGLFFNDHMLKUMI-UHFFFAOYSA-N
CVI

wwPDB Information

Atom count

58 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-09-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned