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

C27H57N6O2S2+ — CID 14834909

IUPAC3-[[3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCSCC(CNS(=O)(=O)CCC[N+](C)(C)C)n1nnnc1C
InChIInChI=1S/C27H57N6O2S2/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/q+1
InChIKeySBFMRQOLJCUWPZ-UHFFFAOYSA-N
MW561.93 g/mol
LogP5.75
Rot. Bonds25

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

3-[[3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium (PubChem CID 14834909) has the molecular formula C27H57N6O2S2+ and a molecular weight of 561.93 g/mol. Its IUPAC name is 3-[[3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[[3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium
PubChem CID14834909
Molecular FormulaC27H57N6O2S2+
Molecular Weight561.93 g/mol
Exact Mass561.40
IUPAC Name3-[[3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCSCC(CNS(=O)(=O)CCC[N+](C)(C)C)n1nnnc1C
InChIInChI=1S/C27H57N6O2S2/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/q+1
InChIKeySBFMRQOLJCUWPZ-UHFFFAOYSA-N
XLogP5.75
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.93
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-methyltetrazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium?
The IUPAC name of 3-[[3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium (CID 14834909) is 3-[[3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium.
What is the SMILES notation for 3-[[3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium?
The canonical SMILES for 3-[[3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium is CCCCCCCCCCCCCCCCSCC(CNS(=O)(=O)CCC[N+](C)(C)C)n1nnnc1C.
What is the InChIKey of 3-[[3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium?
The InChIKey is SBFMRQOLJCUWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H57N6O2S2/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/q+1.
What are the key properties of 3-[[3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium?
3-[[3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propyl]sulfamoyl]propyl-trimethylazanium has a molecular weight of 561.93 g/mol, XLogP of 5.75, 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 is sourced from PubChem (CID 14834909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).