disodium;4-[4-[[5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxidopyrazol-1-yl]benzenesulfonate

C25H18ClN9Na2O10S3 — CID 102377208

About disodium;4-[4-[[5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxidopyrazol-1-yl]benzenesulfonate

disodium;4-[4-[[5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxidopyrazol-1-yl]benzenesulfonate (PubChem CID 102377208) has the molecular formula C25H18ClN9Na2O10S3 and a molecular weight of 782.11 g/mol. Its IUPAC name is disodium;4-[4-[[5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxidopyrazol-1-yl]benzenesulfonate.

Molecular Properties

• Compound Name: disodium;4-[4-[[5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxidopyrazol-1-yl]benzenesulfonate
• PubChem CID: 102377208
• Molecular Formula: C25H18ClN9Na2O10S3
• Molecular Weight: 782.11 g/mol
• Exact Mass: 780.98
• IUPAC Name: disodium;4-[4-[[5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxidopyrazol-1-yl]benzenesulfonate
• SMILES: Cc1nn(-c2ccc(S(=O)(=O)[O-])cc2)c([O-])c1/N=N/c1cc(Nc2nc(Cl)nc(Nc3cccc(S(=O)(=O)O)c3)n2)ccc1S(=O)(=O)O.[Na+].[Na+]
• InChI: InChI=1S/C25H20ClN9O10S3.2Na/c1-13-21(22(36)35(34-13)16-6-8-17(9-7-16)46(37,38)39)33-32-19-12-15(5-10-20(19)48(43,44)45)28-25-30-23(26)29-24(31-25)27-14-3-2-4-18(11-14)47(40,41)42;;/h2-12,36H,1H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H2,27,28,29,30,31);;/q;2*+1/p-2/b33-32+
• InChIKey: VICQQXHVVJOYSO-BZAYTVMESA-L
• XLogP: -2.60
• TPSA: 294.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.11
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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 disodium;4-[4-[[5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxidopyrazol-1-yl]benzenesulfonate?

The IUPAC name of disodium;4-[4-[[5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxidopyrazol-1-yl]benzenesulfonate (CID 102377208) is disodium;4-[4-[[5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxidopyrazol-1-yl]benzenesulfonate.

What is the SMILES notation for disodium;4-[4-[[5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxidopyrazol-1-yl]benzenesulfonate?

The canonical SMILES for disodium;4-[4-[[5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxidopyrazol-1-yl]benzenesulfonate is Cc1nn(-c2ccc(S(=O)(=O)[O-])cc2)c([O-])c1/N=N/c1cc(Nc2nc(Cl)nc(Nc3cccc(S(=O)(=O)O)c3)n2)ccc1S(=O)(=O)O.[Na+].[Na+].

What is the InChIKey of disodium;4-[4-[[5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxidopyrazol-1-yl]benzenesulfonate?

The InChIKey is VICQQXHVVJOYSO-BZAYTVMESA-L. The full InChI is InChI=1S/C25H20ClN9O10S3.2Na/c1-13-21(22(36)35(34-13)16-6-8-17(9-7-16)46(37,38)39)33-32-19-12-15(5-10-20(19)48(43,44)45)28-25-30-23(26)29-24(31-25)27-14-3-2-4-18(11-14)47(40,41)42;;/h2-12,36H,1H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H2,27,28,29,30,31);;/q;2*+1/p-2/b33-32+;;.

What are the key properties of disodium;4-[4-[[5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxidopyrazol-1-yl]benzenesulfonate?

disodium;4-[4-[[5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxidopyrazol-1-yl]benzenesulfonate has a molecular weight of 782.11 g/mol, XLogP of -2.60, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;4-[4-[[5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxidopyrazol-1-yl]benzenesulfonate is sourced from PubChem (CID 102377208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).