3-[[2-acetamido-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-methoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid

C22H17Cl2N7O8S2 — CID 20764537

About 3-[[2-acetamido-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-methoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid

3-[[2-acetamido-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-methoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid (PubChem CID 20764537) has the molecular formula C22H17Cl2N7O8S2 and a molecular weight of 642.46 g/mol. Its IUPAC name is 3-[[2-acetamido-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-methoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 3-[[2-acetamido-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-methoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid
• PubChem CID: 20764537
• Molecular Formula: C22H17Cl2N7O8S2
• Molecular Weight: 642.46 g/mol
• Exact Mass: 641.00
• IUPAC Name: 3-[[2-acetamido-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-methoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid
• SMILES: COc1cc(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)c(NC(C)=O)cc1Nc1nc(Cl)nc(Cl)n1
• InChI: InChI=1S/C22H17Cl2N7O8S2/c1-10(32)25-14-8-16(26-22-28-20(23)27-21(24)29-22)17(39-2)9-15(14)31-30-11-6-13-12(19(7-11)41(36,37)38)4-3-5-18(13)40(33,34)35/h3-9H,1-2H3,(H,25,32)(H,33,34,35)(H,36,37,38)(H,26,27,28,29)/b31-30+
• InChIKey: QCFJCFHGUMCIMO-NVQSTNCTSA-N
• XLogP: 4.95
• TPSA: 222.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.46
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[[2-acetamido-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-methoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The IUPAC name of 3-[[2-acetamido-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-methoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid (CID 20764537) is 3-[[2-acetamido-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-methoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid.

What is the SMILES notation for 3-[[2-acetamido-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-methoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The canonical SMILES for 3-[[2-acetamido-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-methoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid is COc1cc(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)c(NC(C)=O)cc1Nc1nc(Cl)nc(Cl)n1.

What is the InChIKey of 3-[[2-acetamido-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-methoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid?

The InChIKey is QCFJCFHGUMCIMO-NVQSTNCTSA-N. The full InChI is InChI=1S/C22H17Cl2N7O8S2/c1-10(32)25-14-8-16(26-22-28-20(23)27-21(24)29-22)17(39-2)9-15(14)31-30-11-6-13-12(19(7-11)41(36,37)38)4-3-5-18(13)40(33,34)35/h3-9H,1-2H3,(H,25,32)(H,33,34,35)(H,36,37,38)(H,26,27,28,29)/b31-30+.

What are the key properties of 3-[[2-acetamido-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-methoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid?

3-[[2-acetamido-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-methoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid has a molecular weight of 642.46 g/mol, XLogP of 4.95, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-acetamido-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-methoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 20764537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).