7-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-3-methylnaphthalene-1,6-disulfonic acid

C21H16Cl2N8O7S2 — CID 20665075

About 7-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-3-methylnaphthalene-1,6-disulfonic acid

7-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-3-methylnaphthalene-1,6-disulfonic acid (PubChem CID 20665075) has the molecular formula C21H16Cl2N8O7S2 and a molecular weight of 627.45 g/mol. Its IUPAC name is 7-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-3-methylnaphthalene-1,6-disulfonic acid.

Molecular Properties

• Compound Name: 7-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-3-methylnaphthalene-1,6-disulfonic acid
• PubChem CID: 20665075
• Molecular Formula: C21H16Cl2N8O7S2
• Molecular Weight: 627.45 g/mol
• Exact Mass: 626.00
• IUPAC Name: 7-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-3-methylnaphthalene-1,6-disulfonic acid
• SMILES: Cc1cc(S(=O)(=O)O)c2cc(/N=N/c3ccc(Nc4nc(Cl)nc(Cl)n4)cc3NC(N)=O)c(S(=O)(=O)O)cc2c1
• InChI: InChI=1S/C21H16Cl2N8O7S2/c1-9-4-10-6-17(40(36,37)38)15(8-12(10)16(5-9)39(33,34)35)31-30-13-3-2-11(7-14(13)26-20(24)32)25-21-28-18(22)27-19(23)29-21/h2-8H,1H3,(H3,24,26,32)(H,33,34,35)(H,36,37,38)(H,25,27,28,29)/b31-30+
• InChIKey: ZIWBJAZWIODJRC-NVQSTNCTSA-N
• XLogP: 4.78
• TPSA: 239.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.45
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 7-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-3-methylnaphthalene-1,6-disulfonic acid?

The IUPAC name of 7-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-3-methylnaphthalene-1,6-disulfonic acid (CID 20665075) is 7-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-3-methylnaphthalene-1,6-disulfonic acid.

What is the SMILES notation for 7-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-3-methylnaphthalene-1,6-disulfonic acid?

The canonical SMILES for 7-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-3-methylnaphthalene-1,6-disulfonic acid is Cc1cc(S(=O)(=O)O)c2cc(/N=N/c3ccc(Nc4nc(Cl)nc(Cl)n4)cc3NC(N)=O)c(S(=O)(=O)O)cc2c1.

What is the InChIKey of 7-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-3-methylnaphthalene-1,6-disulfonic acid?

The InChIKey is ZIWBJAZWIODJRC-NVQSTNCTSA-N. The full InChI is InChI=1S/C21H16Cl2N8O7S2/c1-9-4-10-6-17(40(36,37)38)15(8-12(10)16(5-9)39(33,34)35)31-30-13-3-2-11(7-14(13)26-20(24)32)25-21-28-18(22)27-19(23)29-21/h2-8H,1H3,(H3,24,26,32)(H,33,34,35)(H,36,37,38)(H,25,27,28,29)/b31-30+.

What are the key properties of 7-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-3-methylnaphthalene-1,6-disulfonic acid?

7-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-3-methylnaphthalene-1,6-disulfonic acid has a molecular weight of 627.45 g/mol, XLogP of 4.78, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-3-methylnaphthalene-1,6-disulfonic acid is sourced from PubChem (CID 20665075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).