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

C24H31N4O3S2+ — CID 87731430

IUPAC4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid
SMILESCCN(Cc1ccccc1)c1ccc(/N=N/c2scc(C)[n+]2CCCCS(=O)(=O)O)c(C)c1
InChIInChI=1S/C24H30N4O3S2/c1-4-27(17-21-10-6-5-7-11-21)22-12-13-23(19(2)16-22)25-26-24-28(20(3)18-32-24)14-8-9-15-33(29,30)31/h5-7,10-13,16,18H,4,8-9,14-15,17H2,1-3H3/p+1
InChIKeyWOPUQJHLWDASFN-UHFFFAOYSA-O
MW487.67 g/mol
LogP5.76
Rot. Bonds11

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

4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid (PubChem CID 87731430) has the molecular formula C24H31N4O3S2+ and a molecular weight of 487.67 g/mol. Its IUPAC name is 4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid
PubChem CID87731430
Molecular FormulaC24H31N4O3S2+
Molecular Weight487.67 g/mol
Exact Mass487.18
IUPAC Name4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid
SMILESCCN(Cc1ccccc1)c1ccc(/N=N/c2scc(C)[n+]2CCCCS(=O)(=O)O)c(C)c1
InChIInChI=1S/C24H30N4O3S2/c1-4-27(17-21-10-6-5-7-11-21)22-12-13-23(19(2)16-22)25-26-24-28(20(3)18-32-24)14-8-9-15-33(29,30)31/h5-7,10-13,16,18H,4,8-9,14-15,17H2,1-3H3/p+1
InChIKeyWOPUQJHLWDASFN-UHFFFAOYSA-O
XLogP5.76
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 55.76
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(ethyl)amino]-2-methylphenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid (CID 87731430) is 4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid is CCN(Cc1ccccc1)c1ccc(/N=N/c2scc(C)[n+]2CCCCS(=O)(=O)O)c(C)c1.
What is the InChIKey of 4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid?
The InChIKey is WOPUQJHLWDASFN-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H30N4O3S2/c1-4-27(17-21-10-6-5-7-11-21)22-12-13-23(19(2)16-22)25-26-24-28(20(3)18-32-24)14-8-9-15-33(29,30)31/h5-7,10-13,16,18H,4,8-9,14-15,17H2,1-3H3/p+1.
What are the key properties of 4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid?
4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid has a molecular weight of 487.67 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 87731430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).