Dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]-(2-oxo-2-tetradecoxyethyl)azanium

C39H75N2O3+ — CID 20836271

IUPACdimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]-(2-oxo-2-tetradecoxyethyl)azanium
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C39H74N2O3/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/p+1/b15-13-,20-19-
InChIKeyVEKTUJSNOPDMLI-SESCJMQFSA-O
MW620.04 g/mol
LogP10.63
Rot. Bonds33

About Dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]-(2-oxo-2-tetradecoxyethyl)azanium

Dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]-(2-oxo-2-tetradecoxyethyl)azanium (PubChem CID 20836271) has the molecular formula C39H75N2O3+ and a molecular weight of 620.04 g/mol. Its IUPAC name is dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]-(2-oxo-2-tetradecoxyethyl)azanium.

Molecular Properties

Compound NameDimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]-(2-oxo-2-tetradecoxyethyl)azanium
PubChem CID20836271
Molecular FormulaC39H75N2O3+
Molecular Weight620.04 g/mol
Exact Mass619.58
IUPAC Namedimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]-(2-oxo-2-tetradecoxyethyl)azanium
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C39H74N2O3/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/p+1/b15-13-,20-19-
InChIKeyVEKTUJSNOPDMLI-SESCJMQFSA-O
XLogP10.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.04
LogP ≤ 510.63
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-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]-(2-oxo-2-tetradecoxyethyl)azanium?
The IUPAC name of Dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]-(2-oxo-2-tetradecoxyethyl)azanium (CID 20836271) is dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]-(2-oxo-2-tetradecoxyethyl)azanium.
What is the SMILES notation for Dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]-(2-oxo-2-tetradecoxyethyl)azanium?
The canonical SMILES for Dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]-(2-oxo-2-tetradecoxyethyl)azanium is CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of Dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]-(2-oxo-2-tetradecoxyethyl)azanium?
The InChIKey is VEKTUJSNOPDMLI-SESCJMQFSA-O. The full InChI is InChI=1S/C39H74N2O3/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/p+1/b15-13-,20-19-.
What are the key properties of Dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]-(2-oxo-2-tetradecoxyethyl)azanium?
Dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]-(2-oxo-2-tetradecoxyethyl)azanium has a molecular weight of 620.04 g/mol, XLogP of 10.63, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]-(2-oxo-2-tetradecoxyethyl)azanium is sourced from PubChem (CID 20836271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).