7-[[4-chloro-6-[4-(diethylcarbamoyl)-2-methylanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

C31H29ClN8O8S2 — CID 136683298

About 7-[[4-chloro-6-[4-(diethylcarbamoyl)-2-methylanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

7-[[4-chloro-6-[4-(diethylcarbamoyl)-2-methylanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 136683298) has the molecular formula C31H29ClN8O8S2 and a molecular weight of 741.21 g/mol. Its IUPAC name is 7-[[4-chloro-6-[4-(diethylcarbamoyl)-2-methylanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 7-[[4-chloro-6-[4-(diethylcarbamoyl)-2-methylanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 136683298
• Molecular Formula: C31H29ClN8O8S2
• Molecular Weight: 741.21 g/mol
• Exact Mass: 740.12
• IUPAC Name: 7-[[4-chloro-6-[4-(diethylcarbamoyl)-2-methylanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
• SMILES: CCN(CC)C(=O)c1ccc(Nc2nc(Cl)nc(Nc3ccc4c(O)c(/N=N/c5ccc(S(=O)(=O)O)cc5)c(S(=O)(=O)O)cc4c3)n2)c(C)c1
• InChI: InChI=1S/C31H29ClN8O8S2/c1-4-40(5-2)28(42)18-6-13-24(17(3)14-18)34-31-36-29(32)35-30(37-31)33-21-9-12-23-19(15-21)16-25(50(46,47)48)26(27(23)41)39-38-20-7-10-22(11-8-20)49(43,44)45/h6-16,41H,4-5H2,1-3H3,(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)/b39-38+
• InChIKey: AVJRQKXZNUYUBT-YMZYAJTMSA-N
• XLogP: 6.57
• TPSA: 236.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	741.21
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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 7-[[4-chloro-6-[4-(diethylcarbamoyl)-2-methylanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 7-[[4-chloro-6-[4-(diethylcarbamoyl)-2-methylanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid (CID 136683298) is 7-[[4-chloro-6-[4-(diethylcarbamoyl)-2-methylanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 7-[[4-chloro-6-[4-(diethylcarbamoyl)-2-methylanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 7-[[4-chloro-6-[4-(diethylcarbamoyl)-2-methylanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid is CCN(CC)C(=O)c1ccc(Nc2nc(Cl)nc(Nc3ccc4c(O)c(/N=N/c5ccc(S(=O)(=O)O)cc5)c(S(=O)(=O)O)cc4c3)n2)c(C)c1.

What is the InChIKey of 7-[[4-chloro-6-[4-(diethylcarbamoyl)-2-methylanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is AVJRQKXZNUYUBT-YMZYAJTMSA-N. The full InChI is InChI=1S/C31H29ClN8O8S2/c1-4-40(5-2)28(42)18-6-13-24(17(3)14-18)34-31-36-29(32)35-30(37-31)33-21-9-12-23-19(15-21)16-25(50(46,47)48)26(27(23)41)39-38-20-7-10-22(11-8-20)49(43,44)45/h6-16,41H,4-5H2,1-3H3,(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)/b39-38+.

What are the key properties of 7-[[4-chloro-6-[4-(diethylcarbamoyl)-2-methylanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?

7-[[4-chloro-6-[4-(diethylcarbamoyl)-2-methylanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 741.21 g/mol, XLogP of 6.57, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-chloro-6-[4-(diethylcarbamoyl)-2-methylanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 136683298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).