Dimethyl-[3-(octadeca-9,12-dienoylamino)propyl]-(2-oxo-2-tetradecoxyethyl)azanium chloride

C39H75ClN2O3 — CID 164512141

IUPACdimethyl-[3-(octadeca-9,12-dienoylamino)propyl]-(2-oxo-2-tetradecoxyethyl)azanium chloride
SMILESCCCCCC=CCC=CCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C39H74N2O3.ClH/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-33-38(42)40-34-32-35-41(3,4)37-39(43)44-36-31-29-27-25-23-18-16-14-12-10-8-6-2;/h13,15,19-20H,5-12,14,16-18,21-37H2,1-4H3;1H
InChIKeySKQXCHHGBPQTNU-UHFFFAOYSA-N
MW655.49 g/mol
LogP7.63
Rot. Bonds33

About Dimethyl-[3-(octadeca-9,12-dienoylamino)propyl]-(2-oxo-2-tetradecoxyethyl)azanium chloride

Dimethyl-[3-(octadeca-9,12-dienoylamino)propyl]-(2-oxo-2-tetradecoxyethyl)azanium chloride (PubChem CID 164512141) has the molecular formula C39H75ClN2O3 and a molecular weight of 655.49 g/mol. Its IUPAC name is dimethyl-[3-(octadeca-9,12-dienoylamino)propyl]-(2-oxo-2-tetradecoxyethyl)azanium chloride.

Molecular Properties

Compound NameDimethyl-[3-(octadeca-9,12-dienoylamino)propyl]-(2-oxo-2-tetradecoxyethyl)azanium chloride
PubChem CID164512141
Molecular FormulaC39H75ClN2O3
Molecular Weight655.49 g/mol
Exact Mass654.55
IUPAC Namedimethyl-[3-(octadeca-9,12-dienoylamino)propyl]-(2-oxo-2-tetradecoxyethyl)azanium chloride
SMILESCCCCCC=CCC=CCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C39H74N2O3.ClH/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-33-38(42)40-34-32-35-41(3,4)37-39(43)44-36-31-29-27-25-23-18-16-14-12-10-8-6-2;/h13,15,19-20H,5-12,14,16-18,21-37H2,1-4H3;1H
InChIKeySKQXCHHGBPQTNU-UHFFFAOYSA-N
XLogP7.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.49
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Dimethyl-[3-(octadeca-9,12-dienoylamino)propyl]-(2-oxo-2-tetradecoxyethyl)azanium chloride?
The IUPAC name of Dimethyl-[3-(octadeca-9,12-dienoylamino)propyl]-(2-oxo-2-tetradecoxyethyl)azanium chloride (CID 164512141) is dimethyl-[3-(octadeca-9,12-dienoylamino)propyl]-(2-oxo-2-tetradecoxyethyl)azanium chloride.
What is the SMILES notation for Dimethyl-[3-(octadeca-9,12-dienoylamino)propyl]-(2-oxo-2-tetradecoxyethyl)azanium chloride?
The canonical SMILES for Dimethyl-[3-(octadeca-9,12-dienoylamino)propyl]-(2-oxo-2-tetradecoxyethyl)azanium chloride is CCCCCC=CCC=CCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCC.[Cl-].
What is the InChIKey of Dimethyl-[3-(octadeca-9,12-dienoylamino)propyl]-(2-oxo-2-tetradecoxyethyl)azanium chloride?
The InChIKey is SKQXCHHGBPQTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H74N2O3.ClH/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-33-38(42)40-34-32-35-41(3,4)37-39(43)44-36-31-29-27-25-23-18-16-14-12-10-8-6-2;/h13,15,19-20H,5-12,14,16-18,21-37H2,1-4H3;1H.
What are the key properties of Dimethyl-[3-(octadeca-9,12-dienoylamino)propyl]-(2-oxo-2-tetradecoxyethyl)azanium chloride?
Dimethyl-[3-(octadeca-9,12-dienoylamino)propyl]-(2-oxo-2-tetradecoxyethyl)azanium chloride has a molecular weight of 655.49 g/mol, XLogP of 7.63, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Dimethyl-[3-(octadeca-9,12-dienoylamino)propyl]-(2-oxo-2-tetradecoxyethyl)azanium chloride is sourced from PubChem (CID 164512141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).