trisodium;4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-oxo-6-[(4-sulfonatophenyl)hydrazinylidene]naphthalene-2,7-disulfonate

C36H28N9Na3O12S3 — CID 57353956

About trisodium;4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-oxo-6-[(4-sulfonatophenyl)hydrazinylidene]naphthalene-2,7-disulfonate

trisodium;4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-oxo-6-[(4-sulfonatophenyl)hydrazinylidene]naphthalene-2,7-disulfonate (PubChem CID 57353956) has the molecular formula C36H28N9Na3O12S3 and a molecular weight of 943.84 g/mol. Its IUPAC name is trisodium;4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-oxo-6-[(4-sulfonatophenyl)hydrazinylidene]naphthalene-2,7-disulfonate.

Molecular Properties

• Compound Name: trisodium;4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-oxo-6-[(4-sulfonatophenyl)hydrazinylidene]naphthalene-2,7-disulfonate
• PubChem CID: 57353956
• Molecular Formula: C36H28N9Na3O12S3
• Molecular Weight: 943.84 g/mol
• Exact Mass: 943.07
• IUPAC Name: trisodium;4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-oxo-6-[(4-sulfonatophenyl)hydrazinylidene]naphthalene-2,7-disulfonate
• SMILES: COc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)[O-])cc4c(c3N)C(=O)C(=NNc3ccc(S(=O)(=O)[O-])cc3)C(S(=O)(=O)[O-])=C4)c(OC)c2)ccc1/N=N/c1ccc(N)cc1N.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C36H31N9O12S3.3Na/c1-56-28-13-18(3-10-26(28)42-41-25-12-5-21(37)17-24(25)38)19-4-11-27(29(14-19)57-2)43-44-34-30(59(50,51)52)15-20-16-31(60(53,54)55)35(36(46)32(20)33(34)39)45-40-22-6-8-23(9-7-22)58(47,48)49;;;/h3-17,40H,37-39H2,1-2H3,(H,47,48,49)(H,50,51,52)(H,53,54,55);;;/q;3*+1/p-3/b42-41+,44-43+,45-35?
• InChIKey: UAFXRSHPJMHZMI-LQIAXNFLSA-K
• XLogP: -3.68
• TPSA: 359.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.84
LogP ≤ 5	-3.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

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;4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-oxo-6-[(4-sulfonatophenyl)hydrazinylidene]naphthalene-2,7-disulfonate?

The IUPAC name of trisodium;4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-oxo-6-[(4-sulfonatophenyl)hydrazinylidene]naphthalene-2,7-disulfonate (CID 57353956) is trisodium;4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-oxo-6-[(4-sulfonatophenyl)hydrazinylidene]naphthalene-2,7-disulfonate.

What is the SMILES notation for trisodium;4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-oxo-6-[(4-sulfonatophenyl)hydrazinylidene]naphthalene-2,7-disulfonate?

The canonical SMILES for trisodium;4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-oxo-6-[(4-sulfonatophenyl)hydrazinylidene]naphthalene-2,7-disulfonate is COc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)[O-])cc4c(c3N)C(=O)C(=NNc3ccc(S(=O)(=O)[O-])cc3)C(S(=O)(=O)[O-])=C4)c(OC)c2)ccc1/N=N/c1ccc(N)cc1N.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-oxo-6-[(4-sulfonatophenyl)hydrazinylidene]naphthalene-2,7-disulfonate?

The InChIKey is UAFXRSHPJMHZMI-LQIAXNFLSA-K. The full InChI is InChI=1S/C36H31N9O12S3.3Na/c1-56-28-13-18(3-10-26(28)42-41-25-12-5-21(37)17-24(25)38)19-4-11-27(29(14-19)57-2)43-44-34-30(59(50,51)52)15-20-16-31(60(53,54)55)35(36(46)32(20)33(34)39)45-40-22-6-8-23(9-7-22)58(47,48)49;;;/h3-17,40H,37-39H2,1-2H3,(H,47,48,49)(H,50,51,52)(H,53,54,55);;;/q;3*+1/p-3/b42-41+,44-43+,45-35?;;;.

What are the key properties of trisodium;4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-oxo-6-[(4-sulfonatophenyl)hydrazinylidene]naphthalene-2,7-disulfonate?

trisodium;4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-oxo-6-[(4-sulfonatophenyl)hydrazinylidene]naphthalene-2,7-disulfonate has a molecular weight of 943.84 g/mol, XLogP of -3.68, 12 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-oxo-6-[(4-sulfonatophenyl)hydrazinylidene]naphthalene-2,7-disulfonate is sourced from PubChem (CID 57353956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).