3-[[3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium iodide

C27H57IN6O2S2 — CID 14834908

IUPAC3-[[3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium iodide
SMILESCCCCCCCCCCCCCCCCSCC(CNS(=O)(=O)CCC[N+](C)(C)C)n1nnnc1C.[I-]
InChIInChI=1S/C27H57N6O2S2.HI/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-36-25-27(32-26(2)29-30-31-32)24-28-37(34,35)23-20-21-33(3,4)5;/h27-28H,6-25H2,1-5H3;1H/q+1;/p-1
InChIKeyXDYCYTRWPMXIKG-UHFFFAOYSA-M
MW688.83 g/mol
LogP2.76
Rot. Bonds25

About 3-[[3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium iodide

3-[[3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium iodide (PubChem CID 14834908) has the molecular formula C27H57IN6O2S2 and a molecular weight of 688.83 g/mol. Its IUPAC name is 3-[[3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium iodide.

Molecular Properties

Compound Name3-[[3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium iodide
PubChem CID14834908
Molecular FormulaC27H57IN6O2S2
Molecular Weight688.83 g/mol
Exact Mass688.30
IUPAC Name3-[[3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium iodide
SMILESCCCCCCCCCCCCCCCCSCC(CNS(=O)(=O)CCC[N+](C)(C)C)n1nnnc1C.[I-]
InChIInChI=1S/C27H57N6O2S2.HI/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-36-25-27(32-26(2)29-30-31-32)24-28-37(34,35)23-20-21-33(3,4)5;/h27-28H,6-25H2,1-5H3;1H/q+1;/p-1
InChIKeyXDYCYTRWPMXIKG-UHFFFAOYSA-M
XLogP2.76
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.83
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze 3-[[3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium iodide 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-methyltetrazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium iodide?
The IUPAC name of 3-[[3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium iodide (CID 14834908) is 3-[[3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium iodide.
What is the SMILES notation for 3-[[3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium iodide?
The canonical SMILES for 3-[[3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium iodide is CCCCCCCCCCCCCCCCSCC(CNS(=O)(=O)CCC[N+](C)(C)C)n1nnnc1C.[I-].
What is the InChIKey of 3-[[3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium iodide?
The InChIKey is XDYCYTRWPMXIKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H57N6O2S2.HI/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-36-25-27(32-26(2)29-30-31-32)24-28-37(34,35)23-20-21-33(3,4)5;/h27-28H,6-25H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 3-[[3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium iodide?
3-[[3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium iodide has a molecular weight of 688.83 g/mol, XLogP of 2.76, 25 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium iodide is sourced from PubChem (CID 14834908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).