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

C40H37N10Na3O11S3 — CID 11971306

About trisodium;(6E)-4-amino-3-[[4-[4-[(2E)-2-[2-[2-(diethylamino)ethylamino]-4-oxocyclohexa-2,5-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-[2-[2-(diethylamino)ethylamino]-4-oxocyclohexa-2,5-dien-1-ylidene]hydrazinyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate (PubChem CID 11971306) has the molecular formula C40H37N10Na3O11S3 and a molecular weight of 998.97 g/mol. Its IUPAC name is trisodium;(6E)-4-amino-3-[[4-[4-[(2E)-2-[2-[2-(diethylamino)ethylamino]-4-oxocyclohexa-2,5-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-[2-[2-(diethylamino)ethylamino]-4-oxocyclohexa-2,5-dien-1-ylidene]hydrazinyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate
• PubChem CID: 11971306
• Molecular Formula: C40H37N10Na3O11S3
• Molecular Weight: 998.97 g/mol
• Exact Mass: 998.15
• IUPAC Name: trisodium;(6E)-4-amino-3-[[4-[4-[(2E)-2-[2-[2-(diethylamino)ethylamino]-4-oxocyclohexa-2,5-dien-1-ylidene]hydrazinyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate
• SMILES: CCN(CC)CCNC1=CC(=O)C=C/C1=N\Nc1ccc(Nc2ccc(/N=N/c3c(S(=O)(=O)[O-])cc4c(c3N)C(=O)/C(=N\Nc3ccccc3)C(S(=O)(=O)[O-])=C4)cc2S(=O)(=O)[O-])cc1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C40H40N10O11S3.3Na/c1-3-50(4-2)19-18-42-32-23-29(51)15-17-30(32)47-44-27-12-10-25(11-13-27)43-31-16-14-28(22-33(31)62(53,54)55)46-48-38-34(63(56,57)58)20-24-21-35(64(59,60)61)39(40(52)36(24)37(38)41)49-45-26-8-6-5-7-9-26;;;/h5-17,20-23,42-45H,3-4,18-19,41H2,1-2H3,(H,53,54,55)(H,56,57,58)(H,59,60,61);;;/q;3*+1/p-3/b47-30+,48-46+,49-39-
• InChIKey: GQVCJUWRWDFUMM-WQNRPBRUSA-K
• XLogP: -4.48
• TPSA: 332.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.97
LogP ≤ 5	-4.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of trisodium;(6E)-4-amino-3-[[4-[4-[(2E)-2-[2-[2-(diethylamino)ethylamino]-4-oxocyclohexa-2,5-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-[2-[2-(diethylamino)ethylamino]-4-oxocyclohexa-2,5-dien-1-ylidene]hydrazinyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate (CID 11971306) is trisodium;(6E)-4-amino-3-[[4-[4-[(2E)-2-[2-[2-(diethylamino)ethylamino]-4-oxocyclohexa-2,5-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-[2-[2-(diethylamino)ethylamino]-4-oxocyclohexa-2,5-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-[2-[2-(diethylamino)ethylamino]-4-oxocyclohexa-2,5-dien-1-ylidene]hydrazinyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate is CCN(CC)CCNC1=CC(=O)C=C/C1=N\Nc1ccc(Nc2ccc(/N=N/c3c(S(=O)(=O)[O-])cc4c(c3N)C(=O)/C(=N\Nc3ccccc3)C(S(=O)(=O)[O-])=C4)cc2S(=O)(=O)[O-])cc1.[Na+].[Na+].[Na+].

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

The InChIKey is GQVCJUWRWDFUMM-WQNRPBRUSA-K. The full InChI is InChI=1S/C40H40N10O11S3.3Na/c1-3-50(4-2)19-18-42-32-23-29(51)15-17-30(32)47-44-27-12-10-25(11-13-27)43-31-16-14-28(22-33(31)62(53,54)55)46-48-38-34(63(56,57)58)20-24-21-35(64(59,60)61)39(40(52)36(24)37(38)41)49-45-26-8-6-5-7-9-26;;;/h5-17,20-23,42-45H,3-4,18-19,41H2,1-2H3,(H,53,54,55)(H,56,57,58)(H,59,60,61);;;/q;3*+1/p-3/b47-30+,48-46+,49-39-;;;.

What are the key properties of trisodium;(6E)-4-amino-3-[[4-[4-[(2E)-2-[2-[2-(diethylamino)ethylamino]-4-oxocyclohexa-2,5-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-[2-[2-(diethylamino)ethylamino]-4-oxocyclohexa-2,5-dien-1-ylidene]hydrazinyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate has a molecular weight of 998.97 g/mol, XLogP of -4.48, 17 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;(6E)-4-amino-3-[[4-[4-[(2E)-2-[2-[2-(diethylamino)ethylamino]-4-oxocyclohexa-2,5-dien-1-ylidene]hydrazinyl]anilino]-3-sulfonatophenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate is sourced from PubChem (CID 11971306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).