trisodium;7-[[4-[[4-[[4-[(4-aminobenzoyl)amino]-2-methylphenyl]diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonate

C41H29N8Na3O10S3 — CID 6454997

About trisodium;7-[[4-[[4-[[4-[(4-aminobenzoyl)amino]-2-methylphenyl]diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonate

trisodium;7-[[4-[[4-[[4-[(4-aminobenzoyl)amino]-2-methylphenyl]diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonate (PubChem CID 6454997) has the molecular formula C41H29N8Na3O10S3 and a molecular weight of 958.90 g/mol. Its IUPAC name is trisodium;7-[[4-[[4-[[4-[(4-aminobenzoyl)amino]-2-methylphenyl]diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonate.

Molecular Properties

• Compound Name: trisodium;7-[[4-[[4-[[4-[(4-aminobenzoyl)amino]-2-methylphenyl]diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonate
• PubChem CID: 6454997
• Molecular Formula: C41H29N8Na3O10S3
• Molecular Weight: 958.90 g/mol
• Exact Mass: 958.09
• IUPAC Name: trisodium;7-[[4-[[4-[[4-[(4-aminobenzoyl)amino]-2-methylphenyl]diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonate
• SMILES: Cc1cc(/N=N/c2ccc(/N=N/c3ccc(NC(=O)c4ccc(N)cc4)cc3C)c3ccc(S(=O)(=O)[O-])cc23)ccc1/N=N/c1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C41H32N8O10S3.3Na/c1-23-17-28(43-41(50)25-3-6-27(42)7-4-25)9-13-37(23)47-49-38-15-16-39(35-21-31(60(51,52)53)11-12-33(35)38)48-44-29-10-14-36(24(2)18-29)46-45-30-8-5-26-19-32(61(54,55)56)22-40(34(26)20-30)62(57,58)59;;;/h3-22H,42H2,1-2H3,(H,43,50)(H,51,52,53)(H,54,55,56)(H,57,58,59);;;/q;3*+1/p-3/b46-45+,48-44+,49-47+
• InChIKey: BWIVWPIYSUVJJV-YCVHGSQHSA-K
• XLogP: 0.41
• TPSA: 300.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.90
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;7-[[4-[[4-[[4-[(4-aminobenzoyl)amino]-2-methylphenyl]diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonate?

The IUPAC name of trisodium;7-[[4-[[4-[[4-[(4-aminobenzoyl)amino]-2-methylphenyl]diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonate (CID 6454997) is trisodium;7-[[4-[[4-[[4-[(4-aminobenzoyl)amino]-2-methylphenyl]diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonate.

What is the SMILES notation for trisodium;7-[[4-[[4-[[4-[(4-aminobenzoyl)amino]-2-methylphenyl]diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonate?

The canonical SMILES for trisodium;7-[[4-[[4-[[4-[(4-aminobenzoyl)amino]-2-methylphenyl]diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonate is Cc1cc(/N=N/c2ccc(/N=N/c3ccc(NC(=O)c4ccc(N)cc4)cc3C)c3ccc(S(=O)(=O)[O-])cc23)ccc1/N=N/c1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;7-[[4-[[4-[[4-[(4-aminobenzoyl)amino]-2-methylphenyl]diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonate?

The InChIKey is BWIVWPIYSUVJJV-YCVHGSQHSA-K. The full InChI is InChI=1S/C41H32N8O10S3.3Na/c1-23-17-28(43-41(50)25-3-6-27(42)7-4-25)9-13-37(23)47-49-38-15-16-39(35-21-31(60(51,52)53)11-12-33(35)38)48-44-29-10-14-36(24(2)18-29)46-45-30-8-5-26-19-32(61(54,55)56)22-40(34(26)20-30)62(57,58)59;;;/h3-22H,42H2,1-2H3,(H,43,50)(H,51,52,53)(H,54,55,56)(H,57,58,59);;;/q;3*+1/p-3/b46-45+,48-44+,49-47+;;;.

What are the key properties of trisodium;7-[[4-[[4-[[4-[(4-aminobenzoyl)amino]-2-methylphenyl]diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonate?

trisodium;7-[[4-[[4-[[4-[(4-aminobenzoyl)amino]-2-methylphenyl]diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonate has a molecular weight of 958.90 g/mol, XLogP of 0.41, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;7-[[4-[[4-[[4-[(4-aminobenzoyl)amino]-2-methylphenyl]diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonate is sourced from PubChem (CID 6454997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).