1,1-di(octadec-9-enoyloxy)propyl-trimethylazanium

C42H80NO4+ — CID 54528625

IUPAC1,1-di(octadec-9-enoyloxy)propyl-trimethylazanium
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(CC)(OC(=O)CCCCCCCC=CCCCCCCCC)[N+](C)(C)C
InChIInChI=1S/C42H80NO4/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40(44)46-42(9-3,43(4,5)6)47-41(45)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h22-25H,7-21,26-39H2,1-6H3/q+1
InChIKeyYUXPEWVGUWEGGD-UHFFFAOYSA-N
MW663.11 g/mol
LogP12.92
Rot. Bonds34

About 1,1-di(octadec-9-enoyloxy)propyl-trimethylazanium

1,1-di(octadec-9-enoyloxy)propyl-trimethylazanium (PubChem CID 54528625) has the molecular formula C42H80NO4+ and a molecular weight of 663.11 g/mol. Its IUPAC name is 1,1-di(octadec-9-enoyloxy)propyl-trimethylazanium.

Molecular Properties

Compound Name1,1-di(octadec-9-enoyloxy)propyl-trimethylazanium
PubChem CID54528625
Molecular FormulaC42H80NO4+
Molecular Weight663.11 g/mol
Exact Mass662.61
IUPAC Name1,1-di(octadec-9-enoyloxy)propyl-trimethylazanium
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(CC)(OC(=O)CCCCCCCC=CCCCCCCCC)[N+](C)(C)C
InChIInChI=1S/C42H80NO4/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40(44)46-42(9-3,43(4,5)6)47-41(45)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h22-25H,7-21,26-39H2,1-6H3/q+1
InChIKeyYUXPEWVGUWEGGD-UHFFFAOYSA-N
XLogP12.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.11
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

tert-butyl (Z)-triacont-21-enoate
CID 132563275
3,3-bis[[(Z)-octadec-9-enoyl]oxy]pentan-2-yl-hydroxy-dimethylazanium
CID 87112354
2,3-dimethylbutan-2-yl (Z)-octadec-9-enoate
CID 87881240
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
[1,3-bis[[(Z)-hexadec-9-enoyl]oxy]-2-[[(Z)-hexadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium chloride
CID 134205318
trimethyl-[1-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-tetradecanoyloxypropan-2-yl]azanium chloride
CID 137356256
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-12-enoate
CID 5364503
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314

Frequently Asked Questions

What is the IUPAC name of 1,1-di(octadec-9-enoyloxy)propyl-trimethylazanium?
The IUPAC name of 1,1-di(octadec-9-enoyloxy)propyl-trimethylazanium (CID 54528625) is 1,1-di(octadec-9-enoyloxy)propyl-trimethylazanium.
What is the SMILES notation for 1,1-di(octadec-9-enoyloxy)propyl-trimethylazanium?
The canonical SMILES for 1,1-di(octadec-9-enoyloxy)propyl-trimethylazanium is CCCCCCCCC=CCCCCCCCC(=O)OC(CC)(OC(=O)CCCCCCCC=CCCCCCCCC)[N+](C)(C)C.
What is the InChIKey of 1,1-di(octadec-9-enoyloxy)propyl-trimethylazanium?
The InChIKey is YUXPEWVGUWEGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H80NO4/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40(44)46-42(9-3,43(4,5)6)47-41(45)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h22-25H,7-21,26-39H2,1-6H3/q+1.
What are the key properties of 1,1-di(octadec-9-enoyloxy)propyl-trimethylazanium?
1,1-di(octadec-9-enoyloxy)propyl-trimethylazanium has a molecular weight of 663.11 g/mol, XLogP of 12.92, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-di(octadec-9-enoyloxy)propyl-trimethylazanium is sourced from PubChem (CID 54528625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).