sodium 2-[[3-cyano-4-methyl-6-(2-sulfooxyethylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-pyridinyl]amino]ethyl sulfate

C19H23N6NaO14S4 — CID 170847057

About sodium 2-[[3-cyano-4-methyl-6-(2-sulfooxyethylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-pyridinyl]amino]ethyl sulfate

sodium 2-[[3-cyano-4-methyl-6-(2-sulfooxyethylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-pyridinyl]amino]ethyl sulfate (PubChem CID 170847057) has the molecular formula C19H23N6NaO14S4 and a molecular weight of 710.68 g/mol. Its IUPAC name is sodium 2-[[3-cyano-4-methyl-6-(2-sulfooxyethylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-pyridinyl]amino]ethyl sulfate.

Molecular Properties

• Compound Name: sodium 2-[[3-cyano-4-methyl-6-(2-sulfooxyethylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-pyridinyl]amino]ethyl sulfate
• PubChem CID: 170847057
• Molecular Formula: C19H23N6NaO14S4
• Molecular Weight: 710.68 g/mol
• Exact Mass: 710.01
• IUPAC Name: sodium 2-[[3-cyano-4-methyl-6-(2-sulfooxyethylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-pyridinyl]amino]ethyl sulfate
• SMILES: Cc1c(C#N)c(NCCOS(=O)(=O)[O-])nc(NCCOS(=O)(=O)O)c1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1.[Na+]
• InChI: InChI=1S/C19H24N6O14S4.Na/c1-13-16(12-20)18(21-6-8-37-41(28,29)30)23-19(22-7-9-38-42(31,32)33)17(13)25-24-14-2-4-15(5-3-14)40(26,27)11-10-39-43(34,35)36;/h2-5H,6-11H2,1H3,(H2,21,22,23)(H,28,29,30)(H,31,32,33)(H,34,35,36);/q;+1/p-1/b25-24+
• InChIKey: QGAARQJCGSHJDQ-QREUMGABSA-M
• XLogP: -2.61
• TPSA: 313.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.68
LogP ≤ 5	-2.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[3-cyano-4-methyl-6-(2-sulfooxyethylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-pyridinyl]amino]ethyl sulfate?

The IUPAC name of sodium 2-[[3-cyano-4-methyl-6-(2-sulfooxyethylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-pyridinyl]amino]ethyl sulfate (CID 170847057) is sodium 2-[[3-cyano-4-methyl-6-(2-sulfooxyethylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-pyridinyl]amino]ethyl sulfate.

What is the SMILES notation for sodium 2-[[3-cyano-4-methyl-6-(2-sulfooxyethylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-pyridinyl]amino]ethyl sulfate?

The canonical SMILES for sodium 2-[[3-cyano-4-methyl-6-(2-sulfooxyethylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-pyridinyl]amino]ethyl sulfate is Cc1c(C#N)c(NCCOS(=O)(=O)[O-])nc(NCCOS(=O)(=O)O)c1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1.[Na+].

What is the InChIKey of sodium 2-[[3-cyano-4-methyl-6-(2-sulfooxyethylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-pyridinyl]amino]ethyl sulfate?

The InChIKey is QGAARQJCGSHJDQ-QREUMGABSA-M. The full InChI is InChI=1S/C19H24N6O14S4.Na/c1-13-16(12-20)18(21-6-8-37-41(28,29)30)23-19(22-7-9-38-42(31,32)33)17(13)25-24-14-2-4-15(5-3-14)40(26,27)11-10-39-43(34,35)36;/h2-5H,6-11H2,1H3,(H2,21,22,23)(H,28,29,30)(H,31,32,33)(H,34,35,36);/q;+1/p-1/b25-24+;.

What are the key properties of sodium 2-[[3-cyano-4-methyl-6-(2-sulfooxyethylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-pyridinyl]amino]ethyl sulfate?

sodium 2-[[3-cyano-4-methyl-6-(2-sulfooxyethylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-pyridinyl]amino]ethyl sulfate has a molecular weight of 710.68 g/mol, XLogP of -2.61, 17 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[[3-cyano-4-methyl-6-(2-sulfooxyethylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-pyridinyl]amino]ethyl sulfate is sourced from PubChem (CID 170847057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).