CAS 4129-84-4|sodium 3-{[(4-{[4-(diethylamino)phenyl](4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene)methyl}phenyl)(ethyl)amino]methyl}benzenesulfonate|sodium 3-{[(4-{[4-(die...

General Information

Structure

Molecular Formula

C₄₁H₄₄N₃NaO₆S₂

Molecular Mass

761.92433

Exact Mass

761.25692242

Charge

InChI

InChI=1S/C41H45N3O6S2.Na/c1-5-42(6-2)36-21-15-33(16-22-36)41(34-17-23-37(24-18-34)43(7-3)29-31-11-9-13-39(27-31)51(45,46)47)35-19-25-38(26-20-35)44(8-4)30-32-12-10-14-40(28-32)52(48,49)50;/h9-28H,5-8,29-30H2,1-4H3,(H-,45,46,47,48,49,50);/q;+1/p-1

InChIKey

FJBHGWADYLMEJG-UHFFFAOYSA-M

Canonic Smiles

CC/[N+](=C/1\C=C/C(=C(\c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)[O-])CC)/c2ccc(cc2)N(CC)CC)/C=C1)/Cc1cccc(c1)S(=O)(=O)[O-].[Na+]

Isomeric Smiles

CCN(CC)c1ccc(cc1)/C(=C\1/C=C/C(=[N+](\CC)/Cc2cccc(c2)S(=O)(=O)[O-])/C=C1)/c1ccc(cc1)N(CC)Cc1cccc(c1)S(=O)(=O)[O-].[Na+]

Calculated Properties

JChem

Acid pKa

-2.2127056

H Acceptors

H Donor

LogD (pH = 5.5)

5.26897

LogD (pH = 7.4)

4.3568025

Log P

3.2026443

Molar Refractivity

233.2251

Polarizability

81.26853

Polar Surface Area

123.89

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

sodium 3-{[(4-{[4-(diethylamino)phenyl](4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene)methyl}phenyl)(ethyl)amino]methyl}benzenesulfonate

IUPAC name

sodium 3-{[(4-{[4-(diethylamino)phenyl](4-{ethyl[(3-sulfonatophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)methyl}phenyl)(ethyl)amino]methyl}benzene-1-sulfonate

Synonyms

COOMASSIE® VIOLET R-150

Names and Identifiers

Registration numbers

CAS Number

EC Number

PubChem CID

PubChem SID