4-[2-[[4-[benzyl(methyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate

C22H26N4O3S2 — CID 59207794

IUPAC4-[2-[[4-[benzyl(methyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate
SMILESCc1cc(N(C)Cc2ccccc2)ccc1/N=N/c1scc[n+]1CCCCS(=O)(=O)[O-]
InChIInChI=1S/C22H26N4O3S2/c1-18-16-20(25(2)17-19-8-4-3-5-9-19)10-11-21(18)23-24-22-26(13-14-30-22)12-6-7-15-31(27,28)29/h3-5,8-11,13-14,16H,6-7,12,15,17H2,1-2H3
InChIKeyXMPNGPRVFRYRNN-UHFFFAOYSA-N
MW458.61 g/mol
LogP4.72
Rot. Bonds10

About 4-[2-[[4-[benzyl(methyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate

4-[2-[[4-[benzyl(methyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate (PubChem CID 59207794) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 4-[2-[[4-[benzyl(methyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[2-[[4-[benzyl(methyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate
PubChem CID59207794
Molecular FormulaC22H26N4O3S2
Molecular Weight458.61 g/mol
Exact Mass458.14
IUPAC Name4-[2-[[4-[benzyl(methyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate
SMILESCc1cc(N(C)Cc2ccccc2)ccc1/N=N/c1scc[n+]1CCCCS(=O)(=O)[O-]
InChIInChI=1S/C22H26N4O3S2/c1-18-16-20(25(2)17-19-8-4-3-5-9-19)10-11-21(18)23-24-22-26(13-14-30-22)12-6-7-15-31(27,28)29/h3-5,8-11,13-14,16H,6-7,12,15,17H2,1-2H3
InChIKeyXMPNGPRVFRYRNN-UHFFFAOYSA-N
XLogP4.72
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[benzyl(methyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate?
The IUPAC name of 4-[2-[[4-[benzyl(methyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate (CID 59207794) is 4-[2-[[4-[benzyl(methyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate.
What is the SMILES notation for 4-[2-[[4-[benzyl(methyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate?
The canonical SMILES for 4-[2-[[4-[benzyl(methyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate is Cc1cc(N(C)Cc2ccccc2)ccc1/N=N/c1scc[n+]1CCCCS(=O)(=O)[O-].
What is the InChIKey of 4-[2-[[4-[benzyl(methyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate?
The InChIKey is XMPNGPRVFRYRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-18-16-20(25(2)17-19-8-4-3-5-9-19)10-11-21(18)23-24-22-26(13-14-30-22)12-6-7-15-31(27,28)29/h3-5,8-11,13-14,16H,6-7,12,15,17H2,1-2H3.
What are the key properties of 4-[2-[[4-[benzyl(methyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate?
4-[2-[[4-[benzyl(methyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate has a molecular weight of 458.61 g/mol, XLogP of 4.72, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[benzyl(methyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate is sourced from PubChem (CID 59207794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).