8-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid

C20H14Cl2N8O10S3 — CID 139821792

About 8-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid

8-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid (PubChem CID 139821792) has the molecular formula C20H14Cl2N8O10S3 and a molecular weight of 693.49 g/mol. Its IUPAC name is 8-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid.

Molecular Properties

• Compound Name: 8-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
• PubChem CID: 139821792
• Molecular Formula: C20H14Cl2N8O10S3
• Molecular Weight: 693.49 g/mol
• Exact Mass: 691.94
• IUPAC Name: 8-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
• SMILES: NC(=O)Nc1cc(Nc2nc(Cl)nc(Cl)n2)ccc1/N=N/c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c12
• InChI: InChI=1S/C20H14Cl2N8O10S3/c21-17-26-18(22)28-20(27-17)24-9-1-2-12(13(5-9)25-19(23)31)29-30-14-6-10(41(32,33)34)3-8-4-11(42(35,36)37)7-15(16(8)14)43(38,39)40/h1-7H,(H3,23,25,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,24,26,27,28)/b30-29+
• InChIKey: GYFNIPOOQLNNFE-QVIHXGFCSA-N
• XLogP: 3.72
• TPSA: 293.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.49
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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 8-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid?

The IUPAC name of 8-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid (CID 139821792) is 8-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid.

What is the SMILES notation for 8-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid?

The canonical SMILES for 8-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid is NC(=O)Nc1cc(Nc2nc(Cl)nc(Cl)n2)ccc1/N=N/c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c12.

What is the InChIKey of 8-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid?

The InChIKey is GYFNIPOOQLNNFE-QVIHXGFCSA-N. The full InChI is InChI=1S/C20H14Cl2N8O10S3/c21-17-26-18(22)28-20(27-17)24-9-1-2-12(13(5-9)25-19(23)31)29-30-14-6-10(41(32,33)34)3-8-4-11(42(35,36)37)7-15(16(8)14)43(38,39)40/h1-7H,(H3,23,25,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,24,26,27,28)/b30-29+.

What are the key properties of 8-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid?

8-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid has a molecular weight of 693.49 g/mol, XLogP of 3.72, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid is sourced from PubChem (CID 139821792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).