(2-hydroxy-3-octadecoxypropyl)-dimethyl-[(Z)-octadec-9-enyl]azanium chloride

C41H84ClNO2 — CID 88657652

IUPAC(2-hydroxy-3-octadecoxypropyl)-dimethyl-[(Z)-octadec-9-enyl]azanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC[N+](C)(C)CC(O)COCCCCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C41H84NO2.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(3,4)39-41(43)40-44-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h19,21,41,43H,5-18,20,22-40H2,1-4H3;1H/q+1;/p-1/b21-19-;
InChIKeyQTDMQFYTKIUFKS-WQGAEACMSA-M
MW658.58 g/mol
LogP9.74
Rot. Bonds37

About (2-hydroxy-3-octadecoxypropyl)-dimethyl-[(Z)-octadec-9-enyl]azanium chloride

(2-hydroxy-3-octadecoxypropyl)-dimethyl-[(Z)-octadec-9-enyl]azanium chloride (PubChem CID 88657652) has the molecular formula C41H84ClNO2 and a molecular weight of 658.58 g/mol. Its IUPAC name is (2-hydroxy-3-octadecoxypropyl)-dimethyl-[(Z)-octadec-9-enyl]azanium chloride.

Molecular Properties

Compound Name(2-hydroxy-3-octadecoxypropyl)-dimethyl-[(Z)-octadec-9-enyl]azanium chloride
PubChem CID88657652
Molecular FormulaC41H84ClNO2
Molecular Weight658.58 g/mol
Exact Mass657.62
IUPAC Name(2-hydroxy-3-octadecoxypropyl)-dimethyl-[(Z)-octadec-9-enyl]azanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC[N+](C)(C)CC(O)COCCCCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C41H84NO2.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(3,4)39-41(43)40-44-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h19,21,41,43H,5-18,20,22-40H2,1-4H3;1H/q+1;/p-1/b21-19-;
InChIKeyQTDMQFYTKIUFKS-WQGAEACMSA-M
XLogP9.74
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.58
LogP ≤ 59.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-dodecoxy-2-hydroxypropyl)-[4-[(3-dodecoxy-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium dibromide
CID 175686312
hexadecyl-[3-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 175685376
[2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl]-tripropylazanium chloride
CID 88503370
hexadecyl-[3-[2-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 175685678
dodecyl-[3-[2-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium dibromide
CID 175684984
2,3-bis[(E)-heptadec-9-enoxy]propyl-(5-hydroxypentyl)-dimethylazanium
CID 71811919
(2S)-1-methoxy-3-nonadec-6-enoxypropan-2-ol
CID 91608412
(2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol
CID 101143228
3-[(E)-hexadec-7-enoxy]propane-1,2-diol
CID 10470922
3-[(E)-octadec-11-enoxy]propane-1,2-diol
CID 50987897
dodecyl-[2-hydroxy-3-(3-hydroxysulfanylpropoxy)propyl]-dimethylazanium
CID 89331810
(3-dodecoxy-2-hydroxypropyl)-trimethylazanium chloride
CID 86243846

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-octadecoxypropyl)-dimethyl-[(Z)-octadec-9-enyl]azanium chloride?
The IUPAC name of (2-hydroxy-3-octadecoxypropyl)-dimethyl-[(Z)-octadec-9-enyl]azanium chloride (CID 88657652) is (2-hydroxy-3-octadecoxypropyl)-dimethyl-[(Z)-octadec-9-enyl]azanium chloride.
What is the SMILES notation for (2-hydroxy-3-octadecoxypropyl)-dimethyl-[(Z)-octadec-9-enyl]azanium chloride?
The canonical SMILES for (2-hydroxy-3-octadecoxypropyl)-dimethyl-[(Z)-octadec-9-enyl]azanium chloride is CCCCCCCC/C=C\CCCCCCCC[N+](C)(C)CC(O)COCCCCCCCCCCCCCCCCCC.[Cl-].
What is the InChIKey of (2-hydroxy-3-octadecoxypropyl)-dimethyl-[(Z)-octadec-9-enyl]azanium chloride?
The InChIKey is QTDMQFYTKIUFKS-WQGAEACMSA-M. The full InChI is InChI=1S/C41H84NO2.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(3,4)39-41(43)40-44-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h19,21,41,43H,5-18,20,22-40H2,1-4H3;1H/q+1;/p-1/b21-19-;.
What are the key properties of (2-hydroxy-3-octadecoxypropyl)-dimethyl-[(Z)-octadec-9-enyl]azanium chloride?
(2-hydroxy-3-octadecoxypropyl)-dimethyl-[(Z)-octadec-9-enyl]azanium chloride has a molecular weight of 658.58 g/mol, XLogP of 9.74, 37 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-octadecoxypropyl)-dimethyl-[(Z)-octadec-9-enyl]azanium chloride is sourced from PubChem (CID 88657652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).