4-[[4-chloro-6-(naphthalen-1-ylamino)-1,3,5-triazin-2-yl]amino]-6-[[4-(2,3-dibromopropanoylamino)-2-sulfophenyl]diazenyl]-5-hydroxy-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid

C32H25Br2ClN8O11S3 — CID 135991323

About 4-[[4-chloro-6-(naphthalen-1-ylamino)-1,3,5-triazin-2-yl]amino]-6-[[4-(2,3-dibromopropanoylamino)-2-sulfophenyl]diazenyl]-5-hydroxy-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid

4-[[4-chloro-6-(naphthalen-1-ylamino)-1,3,5-triazin-2-yl]amino]-6-[[4-(2,3-dibromopropanoylamino)-2-sulfophenyl]diazenyl]-5-hydroxy-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid (PubChem CID 135991323) has the molecular formula C32H25Br2ClN8O11S3 and a molecular weight of 989.06 g/mol. Its IUPAC name is 4-[[4-chloro-6-(naphthalen-1-ylamino)-1,3,5-triazin-2-yl]amino]-6-[[4-(2,3-dibromopropanoylamino)-2-sulfophenyl]diazenyl]-5-hydroxy-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 4-[[4-chloro-6-(naphthalen-1-ylamino)-1,3,5-triazin-2-yl]amino]-6-[[4-(2,3-dibromopropanoylamino)-2-sulfophenyl]diazenyl]-5-hydroxy-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid
• PubChem CID: 135991323
• Molecular Formula: C32H25Br2ClN8O11S3
• Molecular Weight: 989.06 g/mol
• Exact Mass: 985.89
• IUPAC Name: 4-[[4-chloro-6-(naphthalen-1-ylamino)-1,3,5-triazin-2-yl]amino]-6-[[4-(2,3-dibromopropanoylamino)-2-sulfophenyl]diazenyl]-5-hydroxy-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid
• SMILES: O=C(Nc1ccc(/N=N/c2c(S(O)(O)O)cc3cc(S(=O)(=O)O)cc(Nc4nc(Cl)nc(Nc5cccc6ccccc56)n4)c3c2O)c(S(=O)(=O)O)c1)C(Br)CBr
• InChI: InChI=1S/C32H25Br2ClN8O11S3/c33-14-20(34)29(45)36-17-8-9-22(24(12-17)56(49,50)51)42-43-27-25(57(52,53)54)11-16-10-18(55(46,47)48)13-23(26(16)28(27)44)38-32-40-30(35)39-31(41-32)37-21-7-3-5-15-4-1-2-6-19(15)21/h1-13,20,44,52-54H,14H2,(H,36,45)(H,46,47,48)(H,49,50,51)(H2,37,38,39,40,41)/b43-42+
• InChIKey: QHBQQIRBVIXERV-HBSCQBRPSA-N
• XLogP: 8.61
• TPSA: 306.21 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	989.06
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 4-[[4-chloro-6-(naphthalen-1-ylamino)-1,3,5-triazin-2-yl]amino]-6-[[4-(2,3-dibromopropanoylamino)-2-sulfophenyl]diazenyl]-5-hydroxy-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid?

The IUPAC name of 4-[[4-chloro-6-(naphthalen-1-ylamino)-1,3,5-triazin-2-yl]amino]-6-[[4-(2,3-dibromopropanoylamino)-2-sulfophenyl]diazenyl]-5-hydroxy-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid (CID 135991323) is 4-[[4-chloro-6-(naphthalen-1-ylamino)-1,3,5-triazin-2-yl]amino]-6-[[4-(2,3-dibromopropanoylamino)-2-sulfophenyl]diazenyl]-5-hydroxy-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid.

What is the SMILES notation for 4-[[4-chloro-6-(naphthalen-1-ylamino)-1,3,5-triazin-2-yl]amino]-6-[[4-(2,3-dibromopropanoylamino)-2-sulfophenyl]diazenyl]-5-hydroxy-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid?

The canonical SMILES for 4-[[4-chloro-6-(naphthalen-1-ylamino)-1,3,5-triazin-2-yl]amino]-6-[[4-(2,3-dibromopropanoylamino)-2-sulfophenyl]diazenyl]-5-hydroxy-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid is O=C(Nc1ccc(/N=N/c2c(S(O)(O)O)cc3cc(S(=O)(=O)O)cc(Nc4nc(Cl)nc(Nc5cccc6ccccc56)n4)c3c2O)c(S(=O)(=O)O)c1)C(Br)CBr.

What is the InChIKey of 4-[[4-chloro-6-(naphthalen-1-ylamino)-1,3,5-triazin-2-yl]amino]-6-[[4-(2,3-dibromopropanoylamino)-2-sulfophenyl]diazenyl]-5-hydroxy-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid?

The InChIKey is QHBQQIRBVIXERV-HBSCQBRPSA-N. The full InChI is InChI=1S/C32H25Br2ClN8O11S3/c33-14-20(34)29(45)36-17-8-9-22(24(12-17)56(49,50)51)42-43-27-25(57(52,53)54)11-16-10-18(55(46,47)48)13-23(26(16)28(27)44)38-32-40-30(35)39-31(41-32)37-21-7-3-5-15-4-1-2-6-19(15)21/h1-13,20,44,52-54H,14H2,(H,36,45)(H,46,47,48)(H,49,50,51)(H2,37,38,39,40,41)/b43-42+.

What are the key properties of 4-[[4-chloro-6-(naphthalen-1-ylamino)-1,3,5-triazin-2-yl]amino]-6-[[4-(2,3-dibromopropanoylamino)-2-sulfophenyl]diazenyl]-5-hydroxy-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid?

4-[[4-chloro-6-(naphthalen-1-ylamino)-1,3,5-triazin-2-yl]amino]-6-[[4-(2,3-dibromopropanoylamino)-2-sulfophenyl]diazenyl]-5-hydroxy-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 989.06 g/mol, XLogP of 8.61, 12 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-chloro-6-(naphthalen-1-ylamino)-1,3,5-triazin-2-yl]amino]-6-[[4-(2,3-dibromopropanoylamino)-2-sulfophenyl]diazenyl]-5-hydroxy-7-(trihydroxy-λ4-sulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 135991323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).