sodium 2-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-nitrobenzenesulfonate

C21H26N7NaO7S — CID 3020246

IUPACsodium 2-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-nitrobenzenesulfonate
SMILESCOCCCNc1nc(NCCCOC)c(/N=N/c2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(C)c1C#N.[Na+]
InChIInChI=1S/C21H27N7O7S.Na/c1-14-16(13-22)20(23-8-4-10-34-2)25-21(24-9-5-11-35-3)19(14)27-26-17-7-6-15(28(29)30)12-18(17)36(31,32)33;/h6-7,12H,4-5,8-11H2,1-3H3,(H2,23,24,25)(H,31,32,33);/q;+1/p-1/b27-26+;
InChIKeyUPXRUNLIBXFYIL-JGUILPGDSA-M
MW543.54 g/mol
LogP0.39
Rot. Bonds14

About sodium 2-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-nitrobenzenesulfonate

sodium 2-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-nitrobenzenesulfonate (PubChem CID 3020246) has the molecular formula C21H26N7NaO7S and a molecular weight of 543.54 g/mol. Its IUPAC name is sodium 2-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-nitrobenzenesulfonate.

Molecular Properties

Compound Namesodium 2-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-nitrobenzenesulfonate
PubChem CID3020246
Molecular FormulaC21H26N7NaO7S
Molecular Weight543.54 g/mol
Exact Mass543.15
IUPAC Namesodium 2-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-nitrobenzenesulfonate
SMILESCOCCCNc1nc(NCCCOC)c(/N=N/c2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(C)c1C#N.[Na+]
InChIInChI=1S/C21H27N7O7S.Na/c1-14-16(13-22)20(23-8-4-10-34-2)25-21(24-9-5-11-35-3)19(14)27-26-17-7-6-15(28(29)30)12-18(17)36(31,32)33;/h6-7,12H,4-5,8-11H2,1-3H3,(H2,23,24,25)(H,31,32,33);/q;+1/p-1/b27-26+;
InChIKeyUPXRUNLIBXFYIL-JGUILPGDSA-M
XLogP0.39
TPSA204.26 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.54
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-nitrobenzenesulfonate?
The IUPAC name of sodium 2-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-nitrobenzenesulfonate (CID 3020246) is sodium 2-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-nitrobenzenesulfonate.
What is the SMILES notation for sodium 2-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-nitrobenzenesulfonate?
The canonical SMILES for sodium 2-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-nitrobenzenesulfonate is COCCCNc1nc(NCCCOC)c(/N=N/c2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(C)c1C#N.[Na+].
What is the InChIKey of sodium 2-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-nitrobenzenesulfonate?
The InChIKey is UPXRUNLIBXFYIL-JGUILPGDSA-M. The full InChI is InChI=1S/C21H27N7O7S.Na/c1-14-16(13-22)20(23-8-4-10-34-2)25-21(24-9-5-11-35-3)19(14)27-26-17-7-6-15(28(29)30)12-18(17)36(31,32)33;/h6-7,12H,4-5,8-11H2,1-3H3,(H2,23,24,25)(H,31,32,33);/q;+1/p-1/b27-26+;.
What are the key properties of sodium 2-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-nitrobenzenesulfonate?
sodium 2-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-nitrobenzenesulfonate has a molecular weight of 543.54 g/mol, XLogP of 0.39, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-nitrobenzenesulfonate is sourced from PubChem (CID 3020246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).