sodium;2-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]naphthalene-1-sulfonate;methanol

C22H24N3NaO7S — CID 139174046

IUPACsodium;2-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]naphthalene-1-sulfonate;methanol
SMILESC/C(O)=C(\N=N\c1ccc2ccccc2c1S(=O)(=O)[O-])C(=O)Nc1ccccc1.CO.CO.[Na+]
InChIInChI=1S/C20H17N3O5S.2CH4O.Na/c1-13(24)18(20(25)21-15-8-3-2-4-9-15)23-22-17-12-11-14-7-5-6-10-16(14)19(17)29(26,27)28;2*1-2;/h2-12,24H,1H3,(H,21,25)(H,26,27,28);2*2H,1H3;/q;;;+1/p-1/b18-13+,23-22+;;;
InChIKeyBQBNVJOUMJUQQV-LCFKVMSXSA-M
MW497.51 g/mol
LogP0.48
Rot. Bonds5

About sodium;2-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]naphthalene-1-sulfonate;methanol

sodium;2-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]naphthalene-1-sulfonate;methanol (PubChem CID 139174046) has the molecular formula C22H24N3NaO7S and a molecular weight of 497.51 g/mol. Its IUPAC name is sodium;2-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]naphthalene-1-sulfonate;methanol.

Molecular Properties

Compound Namesodium;2-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]naphthalene-1-sulfonate;methanol
PubChem CID139174046
Molecular FormulaC22H24N3NaO7S
Molecular Weight497.51 g/mol
Exact Mass497.12
IUPAC Namesodium;2-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]naphthalene-1-sulfonate;methanol
SMILESC/C(O)=C(\N=N\c1ccc2ccccc2c1S(=O)(=O)[O-])C(=O)Nc1ccccc1.CO.CO.[Na+]
InChIInChI=1S/C20H17N3O5S.2CH4O.Na/c1-13(24)18(20(25)21-15-8-3-2-4-9-15)23-22-17-12-11-14-7-5-6-10-16(14)19(17)29(26,27)28;2*1-2;/h2-12,24H,1H3,(H,21,25)(H,26,27,28);2*2H,1H3;/q;;;+1/p-1/b18-13+,23-22+;;;
InChIKeyBQBNVJOUMJUQQV-LCFKVMSXSA-M
XLogP0.48
TPSA171.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]naphthalene-1-sulfonate;methanol?
The IUPAC name of sodium;2-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]naphthalene-1-sulfonate;methanol (CID 139174046) is sodium;2-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]naphthalene-1-sulfonate;methanol.
What is the SMILES notation for sodium;2-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]naphthalene-1-sulfonate;methanol?
The canonical SMILES for sodium;2-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]naphthalene-1-sulfonate;methanol is C/C(O)=C(\N=N\c1ccc2ccccc2c1S(=O)(=O)[O-])C(=O)Nc1ccccc1.CO.CO.[Na+].
What is the InChIKey of sodium;2-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]naphthalene-1-sulfonate;methanol?
The InChIKey is BQBNVJOUMJUQQV-LCFKVMSXSA-M. The full InChI is InChI=1S/C20H17N3O5S.2CH4O.Na/c1-13(24)18(20(25)21-15-8-3-2-4-9-15)23-22-17-12-11-14-7-5-6-10-16(14)19(17)29(26,27)28;2*1-2;/h2-12,24H,1H3,(H,21,25)(H,26,27,28);2*2H,1H3;/q;;;+1/p-1/b18-13+,23-22+;;;.
What are the key properties of sodium;2-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]naphthalene-1-sulfonate;methanol?
sodium;2-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]naphthalene-1-sulfonate;methanol has a molecular weight of 497.51 g/mol, XLogP of 0.48, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]naphthalene-1-sulfonate;methanol is sourced from PubChem (CID 139174046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).