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

C23H32N6NaO11S3+ — CID 139597424

IUPACsodium 2-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
SMILESCOCCCNc1nc(NCCCOC)c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2S(=O)(=O)O)c(C)c1C#N.[Na+]
InChIInChI=1S/C23H32N6O11S3.Na/c1-16-18(15-24)22(25-8-4-10-38-2)27-23(26-9-5-11-39-3)21(16)29-28-19-7-6-17(14-20(19)42(32,33)34)41(30,31)13-12-40-43(35,36)37;/h6-7,14H,4-5,8-13H2,1-3H3,(H2,25,26,27)(H,32,33,34)(H,35,36,37);/q;+1/b29-28+;
InChIKeyXCCMGCRKBXVGJY-IRWWKPKRSA-N
MW687.73 g/mol
LogP-0.58
Rot. Bonds18

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

sodium 2-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid (PubChem CID 139597424) has the molecular formula C23H32N6NaO11S3+ and a molecular weight of 687.73 g/mol. Its IUPAC name is sodium 2-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid.

Molecular Properties

Compound Namesodium 2-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
PubChem CID139597424
Molecular FormulaC23H32N6NaO11S3+
Molecular Weight687.73 g/mol
Exact Mass687.12
IUPAC Namesodium 2-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
SMILESCOCCCNc1nc(NCCCOC)c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2S(=O)(=O)O)c(C)c1C#N.[Na+]
InChIInChI=1S/C23H32N6O11S3.Na/c1-16-18(15-24)22(25-8-4-10-38-2)27-23(26-9-5-11-39-3)21(16)29-28-19-7-6-17(14-20(19)42(32,33)34)41(30,31)13-12-40-43(35,36)37;/h6-7,14H,4-5,8-13H2,1-3H3,(H2,25,26,27)(H,32,33,34)(H,35,36,37);/q;+1/b29-28+;
InChIKeyXCCMGCRKBXVGJY-IRWWKPKRSA-N
XLogP-0.58
TPSA256.03 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.73
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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'}

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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-(2-sulfooxyethylsulfonyl)benzenesulfonic acid?
The IUPAC name of sodium 2-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid (CID 139597424) is sodium 2-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid.
What is the SMILES notation for sodium 2-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid?
The canonical SMILES for sodium 2-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid is COCCCNc1nc(NCCCOC)c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=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-(2-sulfooxyethylsulfonyl)benzenesulfonic acid?
The InChIKey is XCCMGCRKBXVGJY-IRWWKPKRSA-N. The full InChI is InChI=1S/C23H32N6O11S3.Na/c1-16-18(15-24)22(25-8-4-10-38-2)27-23(26-9-5-11-39-3)21(16)29-28-19-7-6-17(14-20(19)42(32,33)34)41(30,31)13-12-40-43(35,36)37;/h6-7,14H,4-5,8-13H2,1-3H3,(H2,25,26,27)(H,32,33,34)(H,35,36,37);/q;+1/b29-28+;.
What are the key properties of sodium 2-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid?
sodium 2-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid has a molecular weight of 687.73 g/mol, XLogP of -0.58, 18 rotatable bonds, 4 hydrogen bond donors, and 15 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-(2-sulfooxyethylsulfonyl)benzenesulfonic acid is sourced from PubChem (CID 139597424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).