trisodium;(6Z)-4-amino-3-[[4-[(4-anilino-5-sulfonatonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate

C38H25N8Na3O10S3 — CID 5485352

About trisodium;(6Z)-4-amino-3-[[4-[(4-anilino-5-sulfonatonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate

trisodium;(6Z)-4-amino-3-[[4-[(4-anilino-5-sulfonatonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate (PubChem CID 5485352) has the molecular formula C38H25N8Na3O10S3 and a molecular weight of 918.83 g/mol. Its IUPAC name is trisodium;(6Z)-4-amino-3-[[4-[(4-anilino-5-sulfonatonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate.

Molecular Properties

• Compound Name: trisodium;(6Z)-4-amino-3-[[4-[(4-anilino-5-sulfonatonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate
• PubChem CID: 5485352
• Molecular Formula: C38H25N8Na3O10S3
• Molecular Weight: 918.83 g/mol
• Exact Mass: 918.05
• IUPAC Name: trisodium;(6Z)-4-amino-3-[[4-[(4-anilino-5-sulfonatonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate
• SMILES: Nc1c(/N=N/c2ccc(/N=N/c3ccc(Nc4ccccc4)c4c(S(=O)(=O)[O-])cccc34)cc2)c(S(=O)(=O)[O-])cc2c1C(=O)/C(=N/Nc1ccccc1)C(S(=O)(=O)[O-])=C2.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C38H28N8O10S3.3Na/c39-35-33-22(21-32(59(54,55)56)37(38(33)47)46-42-24-10-5-2-6-11-24)20-31(58(51,52)53)36(35)45-43-26-16-14-25(15-17-26)41-44-28-18-19-29(40-23-8-3-1-4-9-23)34-27(28)12-7-13-30(34)57(48,49)50;;;/h1-21,40,42H,39H2,(H,48,49,50)(H,51,52,53)(H,54,55,56);;;/q;3*+1/p-3/b44-41+,45-43+,46-37+
• InChIKey: WKLLDBYWVOPRRK-WSQCEJFXSA-K
• XLogP: -1.63
• TPSA: 300.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.83
LogP ≤ 5	-1.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;(6Z)-4-amino-3-[[4-[(4-anilino-5-sulfonatonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate?

The IUPAC name of trisodium;(6Z)-4-amino-3-[[4-[(4-anilino-5-sulfonatonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate (CID 5485352) is trisodium;(6Z)-4-amino-3-[[4-[(4-anilino-5-sulfonatonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate.

What is the SMILES notation for trisodium;(6Z)-4-amino-3-[[4-[(4-anilino-5-sulfonatonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate?

The canonical SMILES for trisodium;(6Z)-4-amino-3-[[4-[(4-anilino-5-sulfonatonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate is Nc1c(/N=N/c2ccc(/N=N/c3ccc(Nc4ccccc4)c4c(S(=O)(=O)[O-])cccc34)cc2)c(S(=O)(=O)[O-])cc2c1C(=O)/C(=N/Nc1ccccc1)C(S(=O)(=O)[O-])=C2.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;(6Z)-4-amino-3-[[4-[(4-anilino-5-sulfonatonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate?

The InChIKey is WKLLDBYWVOPRRK-WSQCEJFXSA-K. The full InChI is InChI=1S/C38H28N8O10S3.3Na/c39-35-33-22(21-32(59(54,55)56)37(38(33)47)46-42-24-10-5-2-6-11-24)20-31(58(51,52)53)36(35)45-43-26-16-14-25(15-17-26)41-44-28-18-19-29(40-23-8-3-1-4-9-23)34-27(28)12-7-13-30(34)57(48,49)50;;;/h1-21,40,42H,39H2,(H,48,49,50)(H,51,52,53)(H,54,55,56);;;/q;3*+1/p-3/b44-41+,45-43+,46-37+;;;.

What are the key properties of trisodium;(6Z)-4-amino-3-[[4-[(4-anilino-5-sulfonatonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate?

trisodium;(6Z)-4-amino-3-[[4-[(4-anilino-5-sulfonatonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate has a molecular weight of 918.83 g/mol, XLogP of -1.63, 11 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;(6Z)-4-amino-3-[[4-[(4-anilino-5-sulfonatonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate is sourced from PubChem (CID 5485352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).