CAS 6598-63-6|trisodium 4-[(E)-2-{1-hydroxy-6-[({5-hydroxy-6-[(E)-2-phenyldiazen-1-yl]-7-sulfonatonaphthalen-2-yl}carbamoyl)amino]-3-sulfonatonaphthalen-2-yl}diazen-1-yl]benzoate|Calcomine Orange 2R...

General Information

Structure

Molecular Formula

C₃₄H₂₁N₆Na₃O₁₁S₂

Molecular Mass

822.66345

Exact Mass

822.04028037

Charge

InChI

InChI=1S/C34H24N6O11S2.3Na/c41-31-25-12-10-23(14-19(25)16-27(52(46,47)48)29(31)39-37-21-4-2-1-3-5-21)35-34(45)36-24-11-13-26-20(15-24)17-28(53(49,50)51)30(32(26)42)40-38-22-8-6-18(7-9-22)33(43)44;;;/h1-17,41-42H,(H,43,44)(H2,35,36,45)(H,46,47,48)(H,49,50,51);;;/q;3*+1/p-3/b39-37+,40-38+;;;

InChIKey

NEXGZHJENSOMLV-WFQXTUNASA-K

Canonic Smiles

O=C(Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)[O-])Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccc(cc1)C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

Isomeric Smiles

c1ccc(cc1)/N=N/c1c(cc2cc(ccc2c1O)NC(=O)Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccc(cc1)C(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

Calculated Properties

JChem

Acid pKa

-2.6228147

H Acceptors

H Donor

LogD (pH = 5.5)

1.0142689

LogD (pH = 7.4)

-0.6166514

Log P

3.4201605

Molar Refractivity

208.6479

Polarizability

74.095024

Polar Surface Area

285.56

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

trisodium 4-[(E)-2-{1-hydroxy-6-[({5-hydroxy-6-[(E)-2-phenyldiazen-1-yl]-7-sulfonatonaphthalen-2-yl}carbamoyl)amino]-3-sulfonatonaphthalen-2-yl}diazen-1-yl]benzoate

Synonyms

Calcomine Orange 2RSDirect Orange 102

IUPAC Traditional name

trisodium 4-[(E)-2-{1-hydroxy-6-[({5-hydroxy-6-[(E)-2-phenyldiazen-1-yl]-7-sulfonatonaphthalen-2-yl}carbamoyl)amino]-3-sulfonatonaphthalen-2-yl}diazen-1-yl]benzoate

Names and Identifiers

Registration numbers

PubChem SID

PubChem CID

EC Number

MDL Number

CAS Number