3-[11-(3-amino-3-oxopropyl)sulfanylundecanoylamino]propyl-trimethylazanium

C20H42N3O2S+ — CID 159381192

IUPAC3-[11-(3-amino-3-oxopropyl)sulfanylundecanoylamino]propyl-trimethylazanium
SMILESC[N+](C)(C)CCCNC(=O)CCCCCCCCCCSCCC(N)=O
InChIInChI=1S/C20H41N3O2S/c1-23(2,3)16-12-15-22-20(25)13-10-8-6-4-5-7-9-11-17-26-18-14-19(21)24/h4-18H2,1-3H3,(H2-,21,22,24,25)/p+1
InChIKeyGQWNTFXSHDWPMU-UHFFFAOYSA-O
MW388.64 g/mol
LogP3.32
Rot. Bonds18

About 3-[11-(3-amino-3-oxopropyl)sulfanylundecanoylamino]propyl-trimethylazanium

3-[11-(3-amino-3-oxopropyl)sulfanylundecanoylamino]propyl-trimethylazanium (PubChem CID 159381192) has the molecular formula C20H42N3O2S+ and a molecular weight of 388.64 g/mol. Its IUPAC name is 3-[11-(3-amino-3-oxopropyl)sulfanylundecanoylamino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[11-(3-amino-3-oxopropyl)sulfanylundecanoylamino]propyl-trimethylazanium
PubChem CID159381192
Molecular FormulaC20H42N3O2S+
Molecular Weight388.64 g/mol
Exact Mass388.30
IUPAC Name3-[11-(3-amino-3-oxopropyl)sulfanylundecanoylamino]propyl-trimethylazanium
SMILESC[N+](C)(C)CCCNC(=O)CCCCCCCCCCSCCC(N)=O
InChIInChI=1S/C20H41N3O2S/c1-23(2,3)16-12-15-22-20(25)13-10-8-6-4-5-7-9-11-17-26-18-14-19(21)24/h4-18H2,1-3H3,(H2-,21,22,24,25)/p+1
InChIKeyGQWNTFXSHDWPMU-UHFFFAOYSA-O
XLogP3.32
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.64
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

trimethyl-[3-(3-tetradecylsulfanylpropanoylamino)propyl]azanium
CID 139603286
dimethyl phosphate;3-(11-dodecylsulfanylundecanoylamino)propyl-trimethylazanium
CID 139603274
trimethyl-[3-(octadecanoylamino)propyl]azanium chloride
CID 3015139
6-[2-[6-(decylamino)-6-oxohexyl]sulfanylethylsulfanyl]-N-octylhexanamide
CID 71350823
2-[3-(11-decylsulfanylundecanoylamino)propyl-dimethylazaniumyl]acetate
CID 139603346
trimethyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium
CID 6437413
trimethyl-[11-oxo-11-(2-sulfanylethylamino)undecyl]azanium
CID 101009162
hexadecanamide;N-octadecyloctadecanamide
CID 174792473
22-(docosanoylamino)docosanamide
CID 90926402
N'-octylhexanediamide
CID 18377759
N'-docosyldocosanediamide
CID 91257562
ethane;N-propyl-6-propylsulfanylhexanamide
CID 145373155

Frequently Asked Questions

What is the IUPAC name of 3-[11-(3-amino-3-oxopropyl)sulfanylundecanoylamino]propyl-trimethylazanium?
The IUPAC name of 3-[11-(3-amino-3-oxopropyl)sulfanylundecanoylamino]propyl-trimethylazanium (CID 159381192) is 3-[11-(3-amino-3-oxopropyl)sulfanylundecanoylamino]propyl-trimethylazanium.
What is the SMILES notation for 3-[11-(3-amino-3-oxopropyl)sulfanylundecanoylamino]propyl-trimethylazanium?
The canonical SMILES for 3-[11-(3-amino-3-oxopropyl)sulfanylundecanoylamino]propyl-trimethylazanium is C[N+](C)(C)CCCNC(=O)CCCCCCCCCCSCCC(N)=O.
What is the InChIKey of 3-[11-(3-amino-3-oxopropyl)sulfanylundecanoylamino]propyl-trimethylazanium?
The InChIKey is GQWNTFXSHDWPMU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H41N3O2S/c1-23(2,3)16-12-15-22-20(25)13-10-8-6-4-5-7-9-11-17-26-18-14-19(21)24/h4-18H2,1-3H3,(H2-,21,22,24,25)/p+1.
What are the key properties of 3-[11-(3-amino-3-oxopropyl)sulfanylundecanoylamino]propyl-trimethylazanium?
3-[11-(3-amino-3-oxopropyl)sulfanylundecanoylamino]propyl-trimethylazanium has a molecular weight of 388.64 g/mol, XLogP of 3.32, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[11-(3-amino-3-oxopropyl)sulfanylundecanoylamino]propyl-trimethylazanium is sourced from PubChem (CID 159381192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).