[3-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5,7-disulfooxynaphthalen-2-yl] hydrogen sulfate

C20H14Cl2N8O13S3 — CID 88665158

About [3-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5,7-disulfooxynaphthalen-2-yl] hydrogen sulfate

[3-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5,7-disulfooxynaphthalen-2-yl] hydrogen sulfate (PubChem CID 88665158) has the molecular formula C20H14Cl2N8O13S3 and a molecular weight of 741.48 g/mol. Its IUPAC name is [3-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5,7-disulfooxynaphthalen-2-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [3-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5,7-disulfooxynaphthalen-2-yl] hydrogen sulfate
• PubChem CID: 88665158
• Molecular Formula: C20H14Cl2N8O13S3
• Molecular Weight: 741.48 g/mol
• Exact Mass: 739.92
• IUPAC Name: [3-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5,7-disulfooxynaphthalen-2-yl] hydrogen sulfate
• SMILES: NC(=O)Nc1cc(Nc2nc(Cl)nc(Cl)n2)ccc1/N=N/c1cc2c(OS(=O)(=O)O)cc(OS(=O)(=O)O)cc2cc1OS(=O)(=O)O
• InChI: InChI=1S/C20H14Cl2N8O13S3/c21-17-26-18(22)28-20(27-17)24-9-1-2-12(13(5-9)25-19(23)31)29-30-14-7-11-8(4-16(14)43-46(38,39)40)3-10(41-44(32,33)34)6-15(11)42-45(35,36)37/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: KPIIFZIFCNJBFD-QVIHXGFCSA-N
• XLogP: 3.53
• TPSA: 321.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	741.48
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5,7-disulfooxynaphthalen-2-yl] hydrogen sulfate?

The IUPAC name of [3-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5,7-disulfooxynaphthalen-2-yl] hydrogen sulfate (CID 88665158) is [3-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5,7-disulfooxynaphthalen-2-yl] hydrogen sulfate.

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

The canonical SMILES for [3-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5,7-disulfooxynaphthalen-2-yl] hydrogen sulfate is NC(=O)Nc1cc(Nc2nc(Cl)nc(Cl)n2)ccc1/N=N/c1cc2c(OS(=O)(=O)O)cc(OS(=O)(=O)O)cc2cc1OS(=O)(=O)O.

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

The InChIKey is KPIIFZIFCNJBFD-QVIHXGFCSA-N. The full InChI is InChI=1S/C20H14Cl2N8O13S3/c21-17-26-18(22)28-20(27-17)24-9-1-2-12(13(5-9)25-19(23)31)29-30-14-7-11-8(4-16(14)43-46(38,39)40)3-10(41-44(32,33)34)6-15(11)42-45(35,36)37/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 [3-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5,7-disulfooxynaphthalen-2-yl] hydrogen sulfate?

[3-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5,7-disulfooxynaphthalen-2-yl] hydrogen sulfate has a molecular weight of 741.48 g/mol, XLogP of 3.53, 11 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-(carbamoylamino)-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-5,7-disulfooxynaphthalen-2-yl] hydrogen sulfate is sourced from PubChem (CID 88665158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).