3-[[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium

C28H58N5O2S2+ — CID 14834935

IUPAC3-[[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCSCC(CNS(=O)(=O)CCC[N+](C)(C)C)n1ncnc1C
InChIInChI=1S/C28H58N5O2S2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-36-25-28(32-27(2)29-26-30-32)24-31-37(34,35)23-20-21-33(3,4)5/h26,28,31H,6-25H2,1-5H3/q+1
InChIKeyVOVGZESDGBYZMT-UHFFFAOYSA-N
MW560.94 g/mol
LogP6.36
Rot. Bonds25

About 3-[[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium

3-[[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium (PubChem CID 14834935) has the molecular formula C28H58N5O2S2+ and a molecular weight of 560.94 g/mol. Its IUPAC name is 3-[[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium
PubChem CID14834935
Molecular FormulaC28H58N5O2S2+
Molecular Weight560.94 g/mol
Exact Mass560.40
IUPAC Name3-[[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCSCC(CNS(=O)(=O)CCC[N+](C)(C)C)n1ncnc1C
InChIInChI=1S/C28H58N5O2S2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-36-25-28(32-27(2)29-26-30-32)24-31-37(34,35)23-20-21-33(3,4)5/h26,28,31H,6-25H2,1-5H3/q+1
InChIKeyVOVGZESDGBYZMT-UHFFFAOYSA-N
XLogP6.36
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.94
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium?
The IUPAC name of 3-[[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium (CID 14834935) is 3-[[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium.
What is the SMILES notation for 3-[[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium?
The canonical SMILES for 3-[[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium is CCCCCCCCCCCCCCCCSCC(CNS(=O)(=O)CCC[N+](C)(C)C)n1ncnc1C.
What is the InChIKey of 3-[[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium?
The InChIKey is VOVGZESDGBYZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58N5O2S2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-36-25-28(32-27(2)29-26-30-32)24-31-37(34,35)23-20-21-33(3,4)5/h26,28,31H,6-25H2,1-5H3/q+1.
What are the key properties of 3-[[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium?
3-[[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium has a molecular weight of 560.94 g/mol, XLogP of 6.36, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium is sourced from PubChem (CID 14834935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).