2-[[4-[3-[[8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]anilino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid

C30H27N7O13S3 — CID 58915515

About 2-[[4-[3-[[8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]anilino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid

2-[[4-[3-[[8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]anilino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 58915515) has the molecular formula C30H27N7O13S3 and a molecular weight of 789.78 g/mol. Its IUPAC name is 2-[[4-[3-[[8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]anilino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[[8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]anilino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid
• PubChem CID: 58915515
• Molecular Formula: C30H27N7O13S3
• Molecular Weight: 789.78 g/mol
• Exact Mass: 789.08
• IUPAC Name: 2-[[4-[3-[[8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]anilino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid
• SMILES: CN(CCS(=O)(=O)O)c1nc(Nc2cccc(C(=O)Nc3cc(S(=O)(=O)O)cc4cc(SOOO)cc(O)c34)c2)nc(Nc2ccccc2C(=O)O)n1
• InChI: InChI=1S/C30H27N7O13S3/c1-37(9-10-52(43,44)45)30-35-28(34-29(36-30)33-22-8-3-2-7-21(22)27(40)41)31-18-6-4-5-16(11-18)26(39)32-23-15-20(53(46,47)48)13-17-12-19(51-50-49-42)14-24(38)25(17)23/h2-8,11-15,38,42H,9-10H2,1H3,(H,32,39)(H,40,41)(H,43,44,45)(H,46,47,48)(H2,31,33,34,35,36)
• InChIKey: XCVIRODQZKGNDM-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 300.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.78
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[[8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]anilino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid?

The IUPAC name of 2-[[4-[3-[[8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]anilino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid (CID 58915515) is 2-[[4-[3-[[8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]anilino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid.

What is the SMILES notation for 2-[[4-[3-[[8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]anilino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid?

The canonical SMILES for 2-[[4-[3-[[8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]anilino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid is CN(CCS(=O)(=O)O)c1nc(Nc2cccc(C(=O)Nc3cc(S(=O)(=O)O)cc4cc(SOOO)cc(O)c34)c2)nc(Nc2ccccc2C(=O)O)n1.

What is the InChIKey of 2-[[4-[3-[[8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]anilino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid?

The InChIKey is XCVIRODQZKGNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O13S3/c1-37(9-10-52(43,44)45)30-35-28(34-29(36-30)33-22-8-3-2-7-21(22)27(40)41)31-18-6-4-5-16(11-18)26(39)32-23-15-20(53(46,47)48)13-17-12-19(51-50-49-42)14-24(38)25(17)23/h2-8,11-15,38,42H,9-10H2,1H3,(H,32,39)(H,40,41)(H,43,44,45)(H,46,47,48)(H2,31,33,34,35,36).

What are the key properties of 2-[[4-[3-[[8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]anilino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid?

2-[[4-[3-[[8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]anilino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 789.78 g/mol, XLogP of 4.17, 15 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[[8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]carbamoyl]anilino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 58915515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).