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

C28H57IN5O2S2+ — CID 56975481

IUPAC3-[[3-hexadecylsulfanyl-3-iodo-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCSC(I)C(CNS(=O)(=O)CCC[N+](C)(C)C)n1ncnc1C
InChIInChI=1S/C28H57IN5O2S2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-37-28(29)27(33-26(2)30-25-31-33)24-32-38(35,36)23-20-21-34(3,4)5/h25,27-28,32H,6-24H2,1-5H3/q+1
InChIKeyBFSCSMJROCZZKL-UHFFFAOYSA-N
MW686.83 g/mol
LogP7.12
Rot. Bonds25

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

3-[[3-hexadecylsulfanyl-3-iodo-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium (PubChem CID 56975481) has the molecular formula C28H57IN5O2S2+ and a molecular weight of 686.83 g/mol. Its IUPAC name is 3-[[3-hexadecylsulfanyl-3-iodo-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[[3-hexadecylsulfanyl-3-iodo-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium
PubChem CID56975481
Molecular FormulaC28H57IN5O2S2+
Molecular Weight686.83 g/mol
Exact Mass686.30
IUPAC Name3-[[3-hexadecylsulfanyl-3-iodo-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCSC(I)C(CNS(=O)(=O)CCC[N+](C)(C)C)n1ncnc1C
InChIInChI=1S/C28H57IN5O2S2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-37-28(29)27(33-26(2)30-25-31-33)24-32-38(35,36)23-20-21-34(3,4)5/h25,27-28,32H,6-24H2,1-5H3/q+1
InChIKeyBFSCSMJROCZZKL-UHFFFAOYSA-N
XLogP7.12
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.83
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-3-iodo-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium?
The IUPAC name of 3-[[3-hexadecylsulfanyl-3-iodo-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium (CID 56975481) is 3-[[3-hexadecylsulfanyl-3-iodo-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium.
What is the SMILES notation for 3-[[3-hexadecylsulfanyl-3-iodo-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium?
The canonical SMILES for 3-[[3-hexadecylsulfanyl-3-iodo-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium is CCCCCCCCCCCCCCCCSC(I)C(CNS(=O)(=O)CCC[N+](C)(C)C)n1ncnc1C.
What is the InChIKey of 3-[[3-hexadecylsulfanyl-3-iodo-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium?
The InChIKey is BFSCSMJROCZZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H57IN5O2S2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-37-28(29)27(33-26(2)30-25-31-33)24-32-38(35,36)23-20-21-34(3,4)5/h25,27-28,32H,6-24H2,1-5H3/q+1.
What are the key properties of 3-[[3-hexadecylsulfanyl-3-iodo-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium?
3-[[3-hexadecylsulfanyl-3-iodo-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium has a molecular weight of 686.83 g/mol, XLogP of 7.12, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-hexadecylsulfanyl-3-iodo-2-(5-methyl-1,2,4-triazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium is sourced from PubChem (CID 56975481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).