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

C22H27N4O3S2+ — CID 87732768

IUPAC3-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid
SMILESCCN(Cc1ccccc1)c1ccc(/N=N/c2scc[n+]2CCCS(=O)(=O)O)c(C)c1
InChIInChI=1S/C22H26N4O3S2/c1-3-25(17-19-8-5-4-6-9-19)20-10-11-21(18(2)16-20)23-24-22-26(13-14-30-22)12-7-15-31(27,28)29/h4-6,8-11,13-14,16H,3,7,12,15,17H2,1-2H3/p+1
InChIKeyMGMMJYAZFZSBQU-UHFFFAOYSA-O
MW459.62 g/mol
LogP5.06
Rot. Bonds10

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

3-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid (PubChem CID 87732768) has the molecular formula C22H27N4O3S2+ and a molecular weight of 459.62 g/mol. Its IUPAC name is 3-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid
PubChem CID87732768
Molecular FormulaC22H27N4O3S2+
Molecular Weight459.62 g/mol
Exact Mass459.15
IUPAC Name3-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid
SMILESCCN(Cc1ccccc1)c1ccc(/N=N/c2scc[n+]2CCCS(=O)(=O)O)c(C)c1
InChIInChI=1S/C22H26N4O3S2/c1-3-25(17-19-8-5-4-6-9-19)20-10-11-21(18(2)16-20)23-24-22-26(13-14-30-22)12-7-15-31(27,28)29/h4-6,8-11,13-14,16H,3,7,12,15,17H2,1-2H3/p+1
InChIKeyMGMMJYAZFZSBQU-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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_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 3-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid (CID 87732768) is 3-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid is CCN(Cc1ccccc1)c1ccc(/N=N/c2scc[n+]2CCCS(=O)(=O)O)c(C)c1.
What is the InChIKey of 3-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid?
The InChIKey is MGMMJYAZFZSBQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N4O3S2/c1-3-25(17-19-8-5-4-6-9-19)20-10-11-21(18(2)16-20)23-24-22-26(13-14-30-22)12-7-15-31(27,28)29/h4-6,8-11,13-14,16H,3,7,12,15,17H2,1-2H3/p+1.
What are the key properties of 3-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid?
3-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propane-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 3-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 87732768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).