sodium 2-[4-[[5-cyano-4-methyl-2,6-bis(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate

C19H24N6NaO14S4+ — CID 139596749

About sodium 2-[4-[[5-cyano-4-methyl-2,6-bis(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate

sodium 2-[4-[[5-cyano-4-methyl-2,6-bis(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate (PubChem CID 139596749) has the molecular formula C19H24N6NaO14S4+ and a molecular weight of 711.69 g/mol. Its IUPAC name is sodium 2-[4-[[5-cyano-4-methyl-2,6-bis(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate.

Molecular Properties

• Compound Name: sodium 2-[4-[[5-cyano-4-methyl-2,6-bis(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
• PubChem CID: 139596749
• Molecular Formula: C19H24N6NaO14S4+
• Molecular Weight: 711.69 g/mol
• Exact Mass: 711.01
• IUPAC Name: sodium 2-[4-[[5-cyano-4-methyl-2,6-bis(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]phenyl]sulfonylethyl hydrogen 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/b25-24+
• InChIKey: QGAARQJCGSHJDQ-QREUMGABSA-N
• XLogP: -2.26
• TPSA: 310.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.69
LogP ≤ 5	-2.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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'}

Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-[[5-cyano-4-methyl-2,6-bis(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate?

The IUPAC name of sodium 2-[4-[[5-cyano-4-methyl-2,6-bis(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate (CID 139596749) is sodium 2-[4-[[5-cyano-4-methyl-2,6-bis(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate.

What is the SMILES notation for sodium 2-[4-[[5-cyano-4-methyl-2,6-bis(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate?

The canonical SMILES for sodium 2-[4-[[5-cyano-4-methyl-2,6-bis(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]phenyl]sulfonylethyl hydrogen 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-[4-[[5-cyano-4-methyl-2,6-bis(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate?

The InChIKey is QGAARQJCGSHJDQ-QREUMGABSA-N. 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/b25-24+;.

What are the key properties of sodium 2-[4-[[5-cyano-4-methyl-2,6-bis(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate?

sodium 2-[4-[[5-cyano-4-methyl-2,6-bis(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate has a molecular weight of 711.69 g/mol, XLogP of -2.26, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[4-[[5-cyano-4-methyl-2,6-bis(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate is sourced from PubChem (CID 139596749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).