trimethyl-[3-(3-tetradecylsulfanylpropanoylamino)propyl]azanium

C23H49N2OS+ — CID 139603286

IUPACtrimethyl-[3-(3-tetradecylsulfanylpropanoylamino)propyl]azanium
SMILESCCCCCCCCCCCCCCSCCC(=O)NCCC[N+](C)(C)C
InChIInChI=1S/C23H48N2OS/c1-5-6-7-8-9-10-11-12-13-14-15-16-21-27-22-18-23(26)24-19-17-20-25(2,3)4/h5-22H2,1-4H3/p+1
InChIKeyDLKIWMDHAXOOQH-UHFFFAOYSA-O
MW401.73 g/mol
LogP6.02
Rot. Bonds20

About trimethyl-[3-(3-tetradecylsulfanylpropanoylamino)propyl]azanium

trimethyl-[3-(3-tetradecylsulfanylpropanoylamino)propyl]azanium (PubChem CID 139603286) has the molecular formula C23H49N2OS+ and a molecular weight of 401.73 g/mol. Its IUPAC name is trimethyl-[3-(3-tetradecylsulfanylpropanoylamino)propyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-(3-tetradecylsulfanylpropanoylamino)propyl]azanium
PubChem CID139603286
Molecular FormulaC23H49N2OS+
Molecular Weight401.73 g/mol
Exact Mass401.36
IUPAC Nametrimethyl-[3-(3-tetradecylsulfanylpropanoylamino)propyl]azanium
SMILESCCCCCCCCCCCCCCSCCC(=O)NCCC[N+](C)(C)C
InChIInChI=1S/C23H48N2OS/c1-5-6-7-8-9-10-11-12-13-14-15-16-21-27-22-18-23(26)24-19-17-20-25(2,3)4/h5-22H2,1-4H3/p+1
InChIKeyDLKIWMDHAXOOQH-UHFFFAOYSA-O
XLogP6.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.73
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

3-[11-(3-amino-3-oxopropyl)sulfanylundecanoylamino]propyl-trimethylazanium
CID 159381192
trimethyl-[3-(octadecanoylamino)propyl]azanium chloride
CID 3015139
dimethyl phosphate;3-(11-dodecylsulfanylundecanoylamino)propyl-trimethylazanium
CID 139603274
6-[2-[6-(decylamino)-6-oxohexyl]sulfanylethylsulfanyl]-N-octylhexanamide
CID 71350823
dimethyl-octadecyl-[4-oxo-4-[3-(trimethylazaniumyl)propylamino]butyl]azanium
CID 139878279
2-[3-(11-decylsulfanylundecanoylamino)propyl-dimethylazaniumyl]acetate
CID 139603346
trimethyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium
CID 6437413
2-(heptanoylamino)ethyl-trimethylazanium
CID 101274918
hexadecyl-dimethyl-[2-oxo-2-[3-(trimethylazaniumyl)propylamino]ethyl]azanium dichloride
CID 139878253
3-(butanoylamino)propyl-methyl-dioctylazanium
CID 88655988
N-(3-ethylsulfanylpropyl)octadecanamide
CID 140994811
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-(3-tetradecylsulfanylpropanoylamino)propyl]azanium?
The IUPAC name of trimethyl-[3-(3-tetradecylsulfanylpropanoylamino)propyl]azanium (CID 139603286) is trimethyl-[3-(3-tetradecylsulfanylpropanoylamino)propyl]azanium.
What is the SMILES notation for trimethyl-[3-(3-tetradecylsulfanylpropanoylamino)propyl]azanium?
The canonical SMILES for trimethyl-[3-(3-tetradecylsulfanylpropanoylamino)propyl]azanium is CCCCCCCCCCCCCCSCCC(=O)NCCC[N+](C)(C)C.
What is the InChIKey of trimethyl-[3-(3-tetradecylsulfanylpropanoylamino)propyl]azanium?
The InChIKey is DLKIWMDHAXOOQH-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H48N2OS/c1-5-6-7-8-9-10-11-12-13-14-15-16-21-27-22-18-23(26)24-19-17-20-25(2,3)4/h5-22H2,1-4H3/p+1.
What are the key properties of trimethyl-[3-(3-tetradecylsulfanylpropanoylamino)propyl]azanium?
trimethyl-[3-(3-tetradecylsulfanylpropanoylamino)propyl]azanium has a molecular weight of 401.73 g/mol, XLogP of 6.02, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-(3-tetradecylsulfanylpropanoylamino)propyl]azanium is sourced from PubChem (CID 139603286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).