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

C22H27N4O3S2+ — CID 59207795

IUPAC4-[2-[[4-[benzyl(methyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid
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/p+1
InChIKeyXMPNGPRVFRYRNN-UHFFFAOYSA-O
MW459.62 g/mol
LogP5.06
Rot. Bonds10

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

4-[2-[[4-[benzyl(methyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid (PubChem CID 59207795) has the molecular formula C22H27N4O3S2+ and a molecular weight of 459.62 g/mol. Its IUPAC name is 4-[2-[[4-[benzyl(methyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[2-[[4-[benzyl(methyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid
PubChem CID59207795
Molecular FormulaC22H27N4O3S2+
Molecular Weight459.62 g/mol
Exact Mass459.15
IUPAC Name4-[2-[[4-[benzyl(methyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid
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/p+1
InChIKeyXMPNGPRVFRYRNN-UHFFFAOYSA-O
XLogP5.06
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-sulfonic acid?
The IUPAC name of 4-[2-[[4-[benzyl(methyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid (CID 59207795) is 4-[2-[[4-[benzyl(methyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[2-[[4-[benzyl(methyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[2-[[4-[benzyl(methyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid 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-sulfonic acid?
The InChIKey is XMPNGPRVFRYRNN-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 4-[2-[[4-[benzyl(methyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid?
4-[2-[[4-[benzyl(methyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid has a molecular weight of 459.62 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 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-sulfonic acid is sourced from PubChem (CID 59207795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).