4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate

C24H30N4O3S2 — CID 87732523

IUPAC4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate
SMILESCCN(Cc1ccccc1)c1ccc(/N=N/c2sc(C)c[n+]2CCCCS(=O)(=O)[O-])c(C)c1
InChIInChI=1S/C24H30N4O3S2/c1-4-27(18-21-10-6-5-7-11-21)22-12-13-23(19(2)16-22)25-26-24-28(17-20(3)32-24)14-8-9-15-33(29,30)31/h5-7,10-13,16-17H,4,8-9,14-15,18H2,1-3H3
InChIKeyLDVPZCFWGIYFQN-UHFFFAOYSA-N
MW486.66 g/mol
LogP5.42
Rot. Bonds11

About 4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate

4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate (PubChem CID 87732523) has the molecular formula C24H30N4O3S2 and a molecular weight of 486.66 g/mol. Its IUPAC name is 4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate
PubChem CID87732523
Molecular FormulaC24H30N4O3S2
Molecular Weight486.66 g/mol
Exact Mass486.18
IUPAC Name4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate
SMILESCCN(Cc1ccccc1)c1ccc(/N=N/c2sc(C)c[n+]2CCCCS(=O)(=O)[O-])c(C)c1
InChIInChI=1S/C24H30N4O3S2/c1-4-27(18-21-10-6-5-7-11-21)22-12-13-23(19(2)16-22)25-26-24-28(17-20(3)32-24)14-8-9-15-33(29,30)31/h5-7,10-13,16-17H,4,8-9,14-15,18H2,1-3H3
InChIKeyLDVPZCFWGIYFQN-UHFFFAOYSA-N
XLogP5.42
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.42
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(ethyl)amino]-2-methylphenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate?
The IUPAC name of 4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate (CID 87732523) is 4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate.
What is the SMILES notation for 4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate?
The canonical SMILES for 4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate is CCN(Cc1ccccc1)c1ccc(/N=N/c2sc(C)c[n+]2CCCCS(=O)(=O)[O-])c(C)c1.
What is the InChIKey of 4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate?
The InChIKey is LDVPZCFWGIYFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S2/c1-4-27(18-21-10-6-5-7-11-21)22-12-13-23(19(2)16-22)25-26-24-28(17-20(3)32-24)14-8-9-15-33(29,30)31/h5-7,10-13,16-17H,4,8-9,14-15,18H2,1-3H3.
What are the key properties of 4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate?
4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate has a molecular weight of 486.66 g/mol, XLogP of 5.42, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate is sourced from PubChem (CID 87732523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).