sodium;4-[(4-amino-2,5-dimethylphenyl)diazenyl]-3-methylbenzenesulfonic acid;hydride

C15H18N3NaO3S — CID 3086203

IUPACsodium;4-[(4-amino-2,5-dimethylphenyl)diazenyl]-3-methylbenzenesulfonic acid;hydride
SMILESCc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2C)c(C)cc1N.[H-].[Na+]
InChIInChI=1S/C15H17N3O3S.Na.H/c1-9-8-15(11(3)7-13(9)16)18-17-14-5-4-12(6-10(14)2)22(19,20)21;;/h4-8H,16H2,1-3H3,(H,19,20,21);;/q;+1;-1/b18-17+;;
InChIKeyXLVRLQPPYSQMLN-QIKYXUGXSA-N
MW343.38 g/mol
LogP0.97
Rot. Bonds3

About sodium;4-[(4-amino-2,5-dimethylphenyl)diazenyl]-3-methylbenzenesulfonic acid;hydride

sodium;4-[(4-amino-2,5-dimethylphenyl)diazenyl]-3-methylbenzenesulfonic acid;hydride (PubChem CID 3086203) has the molecular formula C15H18N3NaO3S and a molecular weight of 343.38 g/mol. Its IUPAC name is sodium;4-[(4-amino-2,5-dimethylphenyl)diazenyl]-3-methylbenzenesulfonic acid;hydride.

Molecular Properties

Compound Namesodium;4-[(4-amino-2,5-dimethylphenyl)diazenyl]-3-methylbenzenesulfonic acid;hydride
PubChem CID3086203
Molecular FormulaC15H18N3NaO3S
Molecular Weight343.38 g/mol
Exact Mass343.10
IUPAC Namesodium;4-[(4-amino-2,5-dimethylphenyl)diazenyl]-3-methylbenzenesulfonic acid;hydride
SMILESCc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2C)c(C)cc1N.[H-].[Na+]
InChIInChI=1S/C15H17N3O3S.Na.H/c1-9-8-15(11(3)7-13(9)16)18-17-14-5-4-12(6-10(14)2)22(19,20)21;;/h4-8H,16H2,1-3H3,(H,19,20,21);;/q;+1;-1/b18-17+;;
InChIKeyXLVRLQPPYSQMLN-QIKYXUGXSA-N
XLogP0.97
TPSA105.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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;4-[(4-amino-2,5-dimethylphenyl)diazenyl]-3-methylbenzenesulfonic acid;hydride?
The IUPAC name of sodium;4-[(4-amino-2,5-dimethylphenyl)diazenyl]-3-methylbenzenesulfonic acid;hydride (CID 3086203) is sodium;4-[(4-amino-2,5-dimethylphenyl)diazenyl]-3-methylbenzenesulfonic acid;hydride.
What is the SMILES notation for sodium;4-[(4-amino-2,5-dimethylphenyl)diazenyl]-3-methylbenzenesulfonic acid;hydride?
The canonical SMILES for sodium;4-[(4-amino-2,5-dimethylphenyl)diazenyl]-3-methylbenzenesulfonic acid;hydride is Cc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2C)c(C)cc1N.[H-].[Na+].
What is the InChIKey of sodium;4-[(4-amino-2,5-dimethylphenyl)diazenyl]-3-methylbenzenesulfonic acid;hydride?
The InChIKey is XLVRLQPPYSQMLN-QIKYXUGXSA-N. The full InChI is InChI=1S/C15H17N3O3S.Na.H/c1-9-8-15(11(3)7-13(9)16)18-17-14-5-4-12(6-10(14)2)22(19,20)21;;/h4-8H,16H2,1-3H3,(H,19,20,21);;/q;+1;-1/b18-17+;;.
What are the key properties of sodium;4-[(4-amino-2,5-dimethylphenyl)diazenyl]-3-methylbenzenesulfonic acid;hydride?
sodium;4-[(4-amino-2,5-dimethylphenyl)diazenyl]-3-methylbenzenesulfonic acid;hydride has a molecular weight of 343.38 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-[(4-amino-2,5-dimethylphenyl)diazenyl]-3-methylbenzenesulfonic acid;hydride is sourced from PubChem (CID 3086203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).