trisodium;(6E)-4-amino-3-[[4-[4-[(2E)-2-(4-amino-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate

C34H24N9Na3O11S3 — CID 11971358

About trisodium;(6E)-4-amino-3-[[4-[4-[(2E)-2-(4-amino-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate

trisodium;(6E)-4-amino-3-[[4-[4-[(2E)-2-(4-amino-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate (PubChem CID 11971358) has the molecular formula C34H24N9Na3O11S3 and a molecular weight of 899.79 g/mol. Its IUPAC name is trisodium;(6E)-4-amino-3-[[4-[4-[(2E)-2-(4-amino-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate.

Molecular Properties

• Compound Name: trisodium;(6E)-4-amino-3-[[4-[4-[(2E)-2-(4-amino-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate
• PubChem CID: 11971358
• Molecular Formula: C34H24N9Na3O11S3
• Molecular Weight: 899.79 g/mol
• Exact Mass: 899.05
• IUPAC Name: trisodium;(6E)-4-amino-3-[[4-[4-[(2E)-2-(4-amino-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate
• SMILES: NC1=CC(=O)/C(=N/Nc2ccc(Nc3ccc(/N=N/c4c(S(=O)(=O)[O-])cc5c(c4N)C(=O)/C(=N\Nc4ccccc4)C(S(=O)(=O)[O-])=C5)cc3S(=O)(=O)[O-])cc2)C=C1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C34H27N9O11S3.3Na/c35-19-6-12-24(26(44)16-19)41-38-22-9-7-20(8-10-22)37-25-13-11-23(17-27(25)55(46,47)48)40-42-32-28(56(49,50)51)14-18-15-29(57(52,53)54)33(34(45)30(18)31(32)36)43-39-21-4-2-1-3-5-21;;;/h1-17,37-39H,35-36H2,(H,46,47,48)(H,49,50,51)(H,52,53,54);;;/q;3*+1/p-3/b41-24+,42-40+,43-33-
• InChIKey: QRRXMDJQVADSNW-RDLMKGIOSA-K
• XLogP: -5.45
• TPSA: 343.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.79
LogP ≤ 5	-5.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;(6E)-4-amino-3-[[4-[4-[(2E)-2-(4-amino-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate?

The IUPAC name of trisodium;(6E)-4-amino-3-[[4-[4-[(2E)-2-(4-amino-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate (CID 11971358) is trisodium;(6E)-4-amino-3-[[4-[4-[(2E)-2-(4-amino-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate.

What is the SMILES notation for trisodium;(6E)-4-amino-3-[[4-[4-[(2E)-2-(4-amino-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate?

The canonical SMILES for trisodium;(6E)-4-amino-3-[[4-[4-[(2E)-2-(4-amino-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate is NC1=CC(=O)/C(=N/Nc2ccc(Nc3ccc(/N=N/c4c(S(=O)(=O)[O-])cc5c(c4N)C(=O)/C(=N\Nc4ccccc4)C(S(=O)(=O)[O-])=C5)cc3S(=O)(=O)[O-])cc2)C=C1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;(6E)-4-amino-3-[[4-[4-[(2E)-2-(4-amino-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate?

The InChIKey is QRRXMDJQVADSNW-RDLMKGIOSA-K. The full InChI is InChI=1S/C34H27N9O11S3.3Na/c35-19-6-12-24(26(44)16-19)41-38-22-9-7-20(8-10-22)37-25-13-11-23(17-27(25)55(46,47)48)40-42-32-28(56(49,50)51)14-18-15-29(57(52,53)54)33(34(45)30(18)31(32)36)43-39-21-4-2-1-3-5-21;;;/h1-17,37-39H,35-36H2,(H,46,47,48)(H,49,50,51)(H,52,53,54);;;/q;3*+1/p-3/b41-24+,42-40+,43-33-;;;.

What are the key properties of trisodium;(6E)-4-amino-3-[[4-[4-[(2E)-2-(4-amino-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate?

trisodium;(6E)-4-amino-3-[[4-[4-[(2E)-2-(4-amino-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate has a molecular weight of 899.79 g/mol, XLogP of -5.45, 11 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;(6E)-4-amino-3-[[4-[4-[(2E)-2-(4-amino-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate is sourced from PubChem (CID 11971358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).