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

C21H28N6NaO11S3+ — CID 139595096

IUPACsodium 2-[[5-cyano-2,6-bis(3-hydroxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
SMILESCc1c(C#N)c(NCCCO)nc(NCCCO)c1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1S(=O)(=O)O.[Na+]
InChIInChI=1S/C21H28N6O11S3.Na/c1-14-16(13-22)20(23-6-2-8-28)25-21(24-7-3-9-29)19(14)27-26-17-5-4-15(12-18(17)40(32,33)34)39(30,31)11-10-38-41(35,36)37;/h4-5,12,28-29H,2-3,6-11H2,1H3,(H2,23,24,25)(H,32,33,34)(H,35,36,37);/q;+1/b27-26+;
InChIKeySBQWXZAFEMBUDA-JGUILPGDSA-N
MW659.68 g/mol
LogP-1.89
Rot. Bonds16

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

sodium 2-[[5-cyano-2,6-bis(3-hydroxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid (PubChem CID 139595096) has the molecular formula C21H28N6NaO11S3+ and a molecular weight of 659.68 g/mol. Its IUPAC name is sodium 2-[[5-cyano-2,6-bis(3-hydroxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid.

Molecular Properties

Compound Namesodium 2-[[5-cyano-2,6-bis(3-hydroxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
PubChem CID139595096
Molecular FormulaC21H28N6NaO11S3+
Molecular Weight659.68 g/mol
Exact Mass659.09
IUPAC Namesodium 2-[[5-cyano-2,6-bis(3-hydroxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
SMILESCc1c(C#N)c(NCCCO)nc(NCCCO)c1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1S(=O)(=O)O.[Na+]
InChIInChI=1S/C21H28N6O11S3.Na/c1-14-16(13-22)20(23-6-2-8-28)25-21(24-7-3-9-29)19(14)27-26-17-5-4-15(12-18(17)40(32,33)34)39(30,31)11-10-38-41(35,36)37;/h4-5,12,28-29H,2-3,6-11H2,1H3,(H2,23,24,25)(H,32,33,34)(H,35,36,37);/q;+1/b27-26+;
InChIKeySBQWXZAFEMBUDA-JGUILPGDSA-N
XLogP-1.89
TPSA278.03 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.68
LogP ≤ 5-1.89
H-Bond Donors ≤ 56
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-hydroxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid?
The IUPAC name of sodium 2-[[5-cyano-2,6-bis(3-hydroxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid (CID 139595096) is sodium 2-[[5-cyano-2,6-bis(3-hydroxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid.
What is the SMILES notation for sodium 2-[[5-cyano-2,6-bis(3-hydroxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid?
The canonical SMILES for sodium 2-[[5-cyano-2,6-bis(3-hydroxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid is Cc1c(C#N)c(NCCCO)nc(NCCCO)c1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 2-[[5-cyano-2,6-bis(3-hydroxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid?
The InChIKey is SBQWXZAFEMBUDA-JGUILPGDSA-N. The full InChI is InChI=1S/C21H28N6O11S3.Na/c1-14-16(13-22)20(23-6-2-8-28)25-21(24-7-3-9-29)19(14)27-26-17-5-4-15(12-18(17)40(32,33)34)39(30,31)11-10-38-41(35,36)37;/h4-5,12,28-29H,2-3,6-11H2,1H3,(H2,23,24,25)(H,32,33,34)(H,35,36,37);/q;+1/b27-26+;.
What are the key properties of sodium 2-[[5-cyano-2,6-bis(3-hydroxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid?
sodium 2-[[5-cyano-2,6-bis(3-hydroxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid has a molecular weight of 659.68 g/mol, XLogP of -1.89, 16 rotatable bonds, 6 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-hydroxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid is sourced from PubChem (CID 139595096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).