CAS 7114-03-6|CI 42590|zinc, ion (zn2+) 4-{[4-(dimethylamino)phenyl][4-(dimethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}-N-ethyl-N,N-dimethylanilinium tetrachloride|zinc(2+) ion 4-{[4-(dimethylam...

General Information

Structure

Molecular Formula

C₂₇H₃₅Cl₄N₃Zn

Molecular Mass

608.7789

Exact Mass

605.08765086

Charge

InChI

InChI=1S/C27H35N3.4ClH.Zn/c1-8-30(6,7)26-19-13-23(14-20-26)27(21-9-15-24(16-10-21)28(2)3)22-11-17-25(18-12-22)29(4)5;;;;;/h9-20H,8H2,1-7H3;4*1H;/q+2;;;;;+2/p-4

InChIKey

ZKOGXCSOLMZRAZ-UHFFFAOYSA-J

Canonic Smiles

CC[N+](c1ccc(cc1)/C(=C/1\C=CC(=[N+](C)C)C=C1)/c1ccc(cc1)N(C)C)(C)C.[Cl-].[Cl-].[Cl-].[Cl-].[Zn+2]

Isomeric Smiles

[Cl-].[Cl-].[Cl-].[Cl-].[Zn+2].CC[N+](C)(C)c1ccc(cc1)/C(=C/1\C=CC(=[N+](C)C)C=C1)/c1ccc(cc1)N(C)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

-2.3387468

LogD (pH = 7.4)

-2.2965856

Log P

-2.2960205

Molar Refractivity

165.9452

Polarizability

49.86273

Polar Surface Area

6.25

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

zinc, ion (zn2+) 4-{[4-(dimethylamino)phenyl][4-(dimethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}-N-ethyl-N,N-dimethylanilinium tetrachloride

Synonyms

CI 425904-[[4-(Dimethylamino) phenyl][4-(dimethyliminio) cyclohexa-2,5-dien-1-ylidene] methyl]-N-ethyl-N,N-bromide chloride, compound with zinc chlorideMETHYL GREEN

IUPAC name

zinc(2+) ion 4-{[4-(dimethylamino)phenyl][4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-N-ethyl-N,N-dimethylanilinium tetrachloride

Names and Identifiers

Registration numbers

CAS Number

EC Number

PubChem SID

PubChem CID