1-amino-4-[[2-sulfo-5-[[4-(3-sulfoanilino)-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-2-sulfonic acid

C33H29N9O15S5 — CID 23399267

About 1-amino-4-[[2-sulfo-5-[[4-(3-sulfoanilino)-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-2-sulfonic acid

1-amino-4-[[2-sulfo-5-[[4-(3-sulfoanilino)-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 23399267) has the molecular formula C33H29N9O15S5 and a molecular weight of 951.98 g/mol. Its IUPAC name is 1-amino-4-[[2-sulfo-5-[[4-(3-sulfoanilino)-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 1-amino-4-[[2-sulfo-5-[[4-(3-sulfoanilino)-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 23399267
• Molecular Formula: C33H29N9O15S5
• Molecular Weight: 951.98 g/mol
• Exact Mass: 951.04
• IUPAC Name: 1-amino-4-[[2-sulfo-5-[[4-(3-sulfoanilino)-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-2-sulfonic acid
• SMILES: Nc1c(S(=O)(=O)O)cc(/N=N/c2cc(Nc3nc(Nc4ccc(S(=O)(=O)CCOS(=O)(=O)O)cc4)nc(Nc4cccc(S(=O)(=O)O)c4)n3)ccc2S(=O)(=O)O)c2ccccc12
• InChI: InChI=1S/C33H29N9O15S5/c34-30-25-7-2-1-6-24(25)26(18-29(30)61(51,52)53)41-42-27-17-21(10-13-28(27)60(48,49)50)37-33-39-31(38-32(40-33)36-20-4-3-5-23(16-20)59(45,46)47)35-19-8-11-22(12-9-19)58(43,44)15-14-57-62(54,55)56/h1-13,16-18H,14-15,34H2,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H3,35,36,37,38,39,40)/b42-41+
• InChIKey: IRKUDTMRSNJFCF-WQVHNPAPSA-N
• XLogP: 4.59
• TPSA: 386.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.98
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

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 1-amino-4-[[2-sulfo-5-[[4-(3-sulfoanilino)-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 1-amino-4-[[2-sulfo-5-[[4-(3-sulfoanilino)-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-2-sulfonic acid (CID 23399267) is 1-amino-4-[[2-sulfo-5-[[4-(3-sulfoanilino)-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 1-amino-4-[[2-sulfo-5-[[4-(3-sulfoanilino)-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 1-amino-4-[[2-sulfo-5-[[4-(3-sulfoanilino)-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-2-sulfonic acid is Nc1c(S(=O)(=O)O)cc(/N=N/c2cc(Nc3nc(Nc4ccc(S(=O)(=O)CCOS(=O)(=O)O)cc4)nc(Nc4cccc(S(=O)(=O)O)c4)n3)ccc2S(=O)(=O)O)c2ccccc12.

What is the InChIKey of 1-amino-4-[[2-sulfo-5-[[4-(3-sulfoanilino)-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is IRKUDTMRSNJFCF-WQVHNPAPSA-N. The full InChI is InChI=1S/C33H29N9O15S5/c34-30-25-7-2-1-6-24(25)26(18-29(30)61(51,52)53)41-42-27-17-21(10-13-28(27)60(48,49)50)37-33-39-31(38-32(40-33)36-20-4-3-5-23(16-20)59(45,46)47)35-19-8-11-22(12-9-19)58(43,44)15-14-57-62(54,55)56/h1-13,16-18H,14-15,34H2,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H3,35,36,37,38,39,40)/b42-41+.

What are the key properties of 1-amino-4-[[2-sulfo-5-[[4-(3-sulfoanilino)-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-2-sulfonic acid?

1-amino-4-[[2-sulfo-5-[[4-(3-sulfoanilino)-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 951.98 g/mol, XLogP of 4.59, 16 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-4-[[2-sulfo-5-[[4-(3-sulfoanilino)-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 23399267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).