3,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium

C43H82NO5+ — CID 140540706

IUPAC3,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CC[N+](C)(C)CCO)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C43H82NO5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(46)48-43(37-38-44(3,4)39-40-45)49-42(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,43,45H,5-18,23-40H2,1-4H3/q+1/b21-19-,22-20-
InChIKeyHDCMHVHHPLLSGZ-WRBBJXAJSA-N
MW693.13 g/mol
LogP11.93
Rot. Bonds37

About 3,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium

3,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium (PubChem CID 140540706) has the molecular formula C43H82NO5+ and a molecular weight of 693.13 g/mol. Its IUPAC name is 3,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium.

Molecular Properties

Compound Name3,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium
PubChem CID140540706
Molecular FormulaC43H82NO5+
Molecular Weight693.13 g/mol
Exact Mass692.62
IUPAC Name3,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CC[N+](C)(C)CCO)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C43H82NO5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(46)48-43(37-38-44(3,4)39-40-45)49-42(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,43,45H,5-18,23-40H2,1-4H3/q+1/b21-19-,22-20-
InChIKeyHDCMHVHHPLLSGZ-WRBBJXAJSA-N
XLogP11.93
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.13
LogP ≤ 511.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium with MolForge

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Related Compounds

1-octadec-9-enoyloxybutyl octadec-9-enoate
CID 54119316
1-[(Z)-octadec-9-enoyl]oxypentyl (Z)-octadec-9-enoate
CID 141044685
[4-[bis(2-hydroxyethyl)-methylazaniumyl]-2,3-di(octadec-9-enoyloxy)butyl]-bis(2-hydroxyethyl)-methylazanium;hydroiodide
CID 173237812
2-hydroxyethyl-dimethyl-[6-octadec-9-enoyloxy-4-(2-octadec-9-enoyloxyethyl)-3-oxohexyl]azanium
CID 123838814
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
2-hydroxyethyl-dimethyl-[(Z)-17-oxotetratriacont-25-enyl]azanium chloride
CID 141408823
1-hydroxyhexyl (Z)-octadec-9-enoate
CID 88844535
2,3-di(octadec-9-enoyloxy)propyl-bis(2-hydroxyethyl)-methylazanium chloride
CID 85165737
dodecan-1-ol;octadec-9-en-1-ol;octan-1-ol;propan-2-yl hexadecanoate
CID 173235409
1-pentadecanoyloxyoctyl pentadecanoate
CID 140629767
1-octadecanoyloxyoctyl octadecanoate
CID 140629653
1-tridecanoyloxyoctyl tridecanoate
CID 121387970

Frequently Asked Questions

What is the IUPAC name of 3,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium?
The IUPAC name of 3,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium (CID 140540706) is 3,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium.
What is the SMILES notation for 3,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium?
The canonical SMILES for 3,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium is CCCCCCCC/C=C\CCCCCCCC(=O)OC(CC[N+](C)(C)CCO)OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 3,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium?
The InChIKey is HDCMHVHHPLLSGZ-WRBBJXAJSA-N. The full InChI is InChI=1S/C43H82NO5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(46)48-43(37-38-44(3,4)39-40-45)49-42(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,43,45H,5-18,23-40H2,1-4H3/q+1/b21-19-,22-20-.
What are the key properties of 3,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium?
3,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium has a molecular weight of 693.13 g/mol, XLogP of 11.93, 37 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium is sourced from PubChem (CID 140540706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).