3-[[4-[[4-chloro-6-[N-(sulfomethyl)anilino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid

C28H24ClN7O10S3 — CID 11970429

About 3-[[4-[[4-chloro-6-[N-(sulfomethyl)anilino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid

3-[[4-[[4-chloro-6-[N-(sulfomethyl)anilino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid (PubChem CID 11970429) has the molecular formula C28H24ClN7O10S3 and a molecular weight of 750.19 g/mol. Its IUPAC name is 3-[[4-[[4-chloro-6-[N-(sulfomethyl)anilino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-[[4-chloro-6-[N-(sulfomethyl)anilino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
• PubChem CID: 11970429
• Molecular Formula: C28H24ClN7O10S3
• Molecular Weight: 750.19 g/mol
• Exact Mass: 749.04
• IUPAC Name: 3-[[4-[[4-chloro-6-[N-(sulfomethyl)anilino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
• SMILES: COc1cc(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)c(C)cc1Nc1nc(Cl)nc(N(CS(=O)(=O)O)c2ccccc2)n1
• InChI: InChI=1S/C28H24ClN7O10S3/c1-16-11-22(30-27-31-26(29)32-28(33-27)36(15-47(37,38)39)18-7-4-3-5-8-18)23(46-2)14-21(16)35-34-17-12-20-19(25(13-17)49(43,44)45)9-6-10-24(20)48(40,41)42/h3-14H,15H2,1-2H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,30,31,32,33)/b35-34+
• InChIKey: OMZNMDXWQFGBOE-XAHDOWKMSA-N
• XLogP: 5.63
• TPSA: 251.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.19
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 3-[[4-[[4-chloro-6-[N-(sulfomethyl)anilino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The IUPAC name of 3-[[4-[[4-chloro-6-[N-(sulfomethyl)anilino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid (CID 11970429) is 3-[[4-[[4-chloro-6-[N-(sulfomethyl)anilino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid.

What is the SMILES notation for 3-[[4-[[4-chloro-6-[N-(sulfomethyl)anilino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The canonical SMILES for 3-[[4-[[4-chloro-6-[N-(sulfomethyl)anilino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid is COc1cc(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)c(C)cc1Nc1nc(Cl)nc(N(CS(=O)(=O)O)c2ccccc2)n1.

What is the InChIKey of 3-[[4-[[4-chloro-6-[N-(sulfomethyl)anilino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The InChIKey is OMZNMDXWQFGBOE-XAHDOWKMSA-N. The full InChI is InChI=1S/C28H24ClN7O10S3/c1-16-11-22(30-27-31-26(29)32-28(33-27)36(15-47(37,38)39)18-7-4-3-5-8-18)23(46-2)14-21(16)35-34-17-12-20-19(25(13-17)49(43,44)45)9-6-10-24(20)48(40,41)42/h3-14H,15H2,1-2H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,30,31,32,33)/b35-34+.

What are the key properties of 3-[[4-[[4-chloro-6-[N-(sulfomethyl)anilino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid?

3-[[4-[[4-chloro-6-[N-(sulfomethyl)anilino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid has a molecular weight of 750.19 g/mol, XLogP of 5.63, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-chloro-6-[N-(sulfomethyl)anilino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 11970429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).