dimethyl-[3-(octadec-9-enoylamino)propyl]-(2-octadec-9-enoyloxyethyl)azanium chloride

C43H83ClN2O3 — CID 173166751

IUPACdimethyl-[3-(octadec-9-enoylamino)propyl]-(2-octadec-9-enoyloxyethyl)azanium chloride
SMILESCCCCCCCCC=CCCCCCCCC(=O)NCCC[N+](C)(C)CCOC(=O)CCCCCCCC=CCCCCCCCC.[Cl-]
InChIInChI=1S/C43H82N2O3.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42(46)44-38-35-39-45(3,4)40-41-48-43(47)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h19-22H,5-18,23-41H2,1-4H3;1H
InChIKeyVUZOCZGYOPHWNI-UHFFFAOYSA-N
MW711.60 g/mol
LogP9.19
Rot. Bonds37

About dimethyl-[3-(octadec-9-enoylamino)propyl]-(2-octadec-9-enoyloxyethyl)azanium chloride

dimethyl-[3-(octadec-9-enoylamino)propyl]-(2-octadec-9-enoyloxyethyl)azanium chloride (PubChem CID 173166751) has the molecular formula C43H83ClN2O3 and a molecular weight of 711.60 g/mol. Its IUPAC name is dimethyl-[3-(octadec-9-enoylamino)propyl]-(2-octadec-9-enoyloxyethyl)azanium chloride.

Molecular Properties

Compound Namedimethyl-[3-(octadec-9-enoylamino)propyl]-(2-octadec-9-enoyloxyethyl)azanium chloride
PubChem CID173166751
Molecular FormulaC43H83ClN2O3
Molecular Weight711.60 g/mol
Exact Mass710.61
IUPAC Namedimethyl-[3-(octadec-9-enoylamino)propyl]-(2-octadec-9-enoyloxyethyl)azanium chloride
SMILESCCCCCCCCC=CCCCCCCCC(=O)NCCC[N+](C)(C)CCOC(=O)CCCCCCCC=CCCCCCCCC.[Cl-]
InChIInChI=1S/C43H82N2O3.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42(46)44-38-35-39-45(3,4)40-41-48-43(47)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h19-22H,5-18,23-41H2,1-4H3;1H
InChIKeyVUZOCZGYOPHWNI-UHFFFAOYSA-N
XLogP9.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.60
LogP ≤ 59.19
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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Related Compounds

3-(docos-13-enoylamino)propyl-(2-hydroxyethyl)-dimethylazanium chloride
CID 172878498
2-hydroxyethyl-dimethyl-[3-(octadec-9-enoylamino)propyl]azanium chloride
CID 173166398
hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride
CID 175686305
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
trimethyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium
CID 6437413
hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium
CID 11766379
2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium
CID 10259092
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
2-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]acetate
CID 76962055
dodecyl-[2-[10-[2-[dodecyl(dimethyl)azaniumyl]ethoxy]-10-oxodecanoyl]oxyethyl]-dimethylazanium dibromide
CID 10440557
2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide
CID 10259942
hexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide
CID 10008992

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-(octadec-9-enoylamino)propyl]-(2-octadec-9-enoyloxyethyl)azanium chloride?
The IUPAC name of dimethyl-[3-(octadec-9-enoylamino)propyl]-(2-octadec-9-enoyloxyethyl)azanium chloride (CID 173166751) is dimethyl-[3-(octadec-9-enoylamino)propyl]-(2-octadec-9-enoyloxyethyl)azanium chloride.
What is the SMILES notation for dimethyl-[3-(octadec-9-enoylamino)propyl]-(2-octadec-9-enoyloxyethyl)azanium chloride?
The canonical SMILES for dimethyl-[3-(octadec-9-enoylamino)propyl]-(2-octadec-9-enoyloxyethyl)azanium chloride is CCCCCCCCC=CCCCCCCCC(=O)NCCC[N+](C)(C)CCOC(=O)CCCCCCCC=CCCCCCCCC.[Cl-].
What is the InChIKey of dimethyl-[3-(octadec-9-enoylamino)propyl]-(2-octadec-9-enoyloxyethyl)azanium chloride?
The InChIKey is VUZOCZGYOPHWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H82N2O3.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42(46)44-38-35-39-45(3,4)40-41-48-43(47)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h19-22H,5-18,23-41H2,1-4H3;1H.
What are the key properties of dimethyl-[3-(octadec-9-enoylamino)propyl]-(2-octadec-9-enoyloxyethyl)azanium chloride?
dimethyl-[3-(octadec-9-enoylamino)propyl]-(2-octadec-9-enoyloxyethyl)azanium chloride has a molecular weight of 711.60 g/mol, XLogP of 9.19, 37 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(octadec-9-enoylamino)propyl]-(2-octadec-9-enoyloxyethyl)azanium chloride is sourced from PubChem (CID 173166751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).