7-[[4-[4-[(2-amino-8-hydroxy-3,6-dimethylnaphthalen-1-yl)diazenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-methylnaphthalene-1,3-disulfonic acid

C32H27ClN8O10S3 — CID 135839766

About 7-[[4-[4-[(2-amino-8-hydroxy-3,6-dimethylnaphthalen-1-yl)diazenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-methylnaphthalene-1,3-disulfonic acid

7-[[4-[4-[(2-amino-8-hydroxy-3,6-dimethylnaphthalen-1-yl)diazenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-methylnaphthalene-1,3-disulfonic acid (PubChem CID 135839766) has the molecular formula C32H27ClN8O10S3 and a molecular weight of 815.27 g/mol. Its IUPAC name is 7-[[4-[4-[(2-amino-8-hydroxy-3,6-dimethylnaphthalen-1-yl)diazenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-methylnaphthalene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 7-[[4-[4-[(2-amino-8-hydroxy-3,6-dimethylnaphthalen-1-yl)diazenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-methylnaphthalene-1,3-disulfonic acid
• PubChem CID: 135839766
• Molecular Formula: C32H27ClN8O10S3
• Molecular Weight: 815.27 g/mol
• Exact Mass: 814.07
• IUPAC Name: 7-[[4-[4-[(2-amino-8-hydroxy-3,6-dimethylnaphthalen-1-yl)diazenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-methylnaphthalene-1,3-disulfonic acid
• SMILES: Cc1cc(O)c2c(/N=N/c3ccc(Nc4nc(Cl)nc(Nc5cc(C)c6cc(S(=O)(=O)O)cc(S(=O)(=O)O)c6c5)n4)cc3S(=O)(=O)O)c(N)c(C)cc2c1
• InChI: InChI=1S/C32H27ClN8O10S3/c1-14-6-17-8-16(3)28(34)29(27(17)24(42)7-14)41-40-23-5-4-18(11-26(23)54(49,50)51)35-31-37-30(33)38-32(39-31)36-19-9-15(2)21-12-20(52(43,44)45)13-25(22(21)10-19)53(46,47)48/h4-13,42H,34H2,1-3H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,35,36,37,38,39)/b41-40+
• InChIKey: BYUOJYBZZIQPQI-CDJCAARLSA-N
• XLogP: 6.69
• TPSA: 296.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	815.27
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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 7-[[4-[4-[(2-amino-8-hydroxy-3,6-dimethylnaphthalen-1-yl)diazenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-methylnaphthalene-1,3-disulfonic acid?

The IUPAC name of 7-[[4-[4-[(2-amino-8-hydroxy-3,6-dimethylnaphthalen-1-yl)diazenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-methylnaphthalene-1,3-disulfonic acid (CID 135839766) is 7-[[4-[4-[(2-amino-8-hydroxy-3,6-dimethylnaphthalen-1-yl)diazenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-methylnaphthalene-1,3-disulfonic acid.

What is the SMILES notation for 7-[[4-[4-[(2-amino-8-hydroxy-3,6-dimethylnaphthalen-1-yl)diazenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-methylnaphthalene-1,3-disulfonic acid?

The canonical SMILES for 7-[[4-[4-[(2-amino-8-hydroxy-3,6-dimethylnaphthalen-1-yl)diazenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-methylnaphthalene-1,3-disulfonic acid is Cc1cc(O)c2c(/N=N/c3ccc(Nc4nc(Cl)nc(Nc5cc(C)c6cc(S(=O)(=O)O)cc(S(=O)(=O)O)c6c5)n4)cc3S(=O)(=O)O)c(N)c(C)cc2c1.

What is the InChIKey of 7-[[4-[4-[(2-amino-8-hydroxy-3,6-dimethylnaphthalen-1-yl)diazenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-methylnaphthalene-1,3-disulfonic acid?

The InChIKey is BYUOJYBZZIQPQI-CDJCAARLSA-N. The full InChI is InChI=1S/C32H27ClN8O10S3/c1-14-6-17-8-16(3)28(34)29(27(17)24(42)7-14)41-40-23-5-4-18(11-26(23)54(49,50)51)35-31-37-30(33)38-32(39-31)36-19-9-15(2)21-12-20(52(43,44)45)13-25(22(21)10-19)53(46,47)48/h4-13,42H,34H2,1-3H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,35,36,37,38,39)/b41-40+.

What are the key properties of 7-[[4-[4-[(2-amino-8-hydroxy-3,6-dimethylnaphthalen-1-yl)diazenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-methylnaphthalene-1,3-disulfonic acid?

7-[[4-[4-[(2-amino-8-hydroxy-3,6-dimethylnaphthalen-1-yl)diazenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-methylnaphthalene-1,3-disulfonic acid has a molecular weight of 815.27 g/mol, XLogP of 6.69, 9 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[4-[(2-amino-8-hydroxy-3,6-dimethylnaphthalen-1-yl)diazenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-methylnaphthalene-1,3-disulfonic acid is sourced from PubChem (CID 135839766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).