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

C28H58IN5O2S2 — CID 14834934

IUPAC3-[[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium iodide
SMILESCCCCCCCCCCCCCCCCSCC(CNS(=O)(=O)CCC[N+](C)(C)C)n1ncnc1C.[I-]
InChIInChI=1S/C28H58N5O2S2.HI/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;1H/q+1;/p-1
InChIKeyHZMZJEYAJOCBAL-UHFFFAOYSA-M
MW687.84 g/mol
LogP3.36
Rot. Bonds25

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

3-[[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium iodide (PubChem CID 14834934) has the molecular formula C28H58IN5O2S2 and a molecular weight of 687.84 g/mol. Its IUPAC name is 3-[[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium iodide.

Molecular Properties

Compound Name3-[[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium iodide
PubChem CID14834934
Molecular FormulaC28H58IN5O2S2
Molecular Weight687.84 g/mol
Exact Mass687.31
IUPAC Name3-[[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium iodide
SMILESCCCCCCCCCCCCCCCCSCC(CNS(=O)(=O)CCC[N+](C)(C)C)n1ncnc1C.[I-]
InChIInChI=1S/C28H58N5O2S2.HI/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;1H/q+1;/p-1
InChIKeyHZMZJEYAJOCBAL-UHFFFAOYSA-M
XLogP3.36
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.84
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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 iodide?
The IUPAC name of 3-[[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium iodide (CID 14834934) is 3-[[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium iodide.
What is the SMILES notation for 3-[[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium iodide?
The canonical SMILES for 3-[[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium iodide is CCCCCCCCCCCCCCCCSCC(CNS(=O)(=O)CCC[N+](C)(C)C)n1ncnc1C.[I-].
What is the InChIKey of 3-[[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium iodide?
The InChIKey is HZMZJEYAJOCBAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H58N5O2S2.HI/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;1H/q+1;/p-1.
What are the key properties of 3-[[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium iodide?
3-[[3-hexadecylsulfanyl-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium iodide has a molecular weight of 687.84 g/mol, XLogP of 3.36, 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 iodide is sourced from PubChem (CID 14834934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).