2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium bromide

C42H84BrNO2 — CID 87739317

IUPAC2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium bromide
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(C[N+](C)(C)C)OCCCCCCCC/C=C\CCCCCCCC.[Br-]
InChIInChI=1S/C42H84NO2.BrH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-44-41-42(40-43(3,4)5)45-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,42H,6-19,24-41H2,1-5H3;1H/q+1;/p-1/b22-20-,23-21-;
InChIKeyJQDSSKQQSCMUJR-LQDDAWAPSA-M
MW715.04 g/mol
LogP10.17
Rot. Bonds37

About 2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium bromide

2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium bromide (PubChem CID 87739317) has the molecular formula C42H84BrNO2 and a molecular weight of 715.04 g/mol. Its IUPAC name is 2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium bromide.

Molecular Properties

Compound Name2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium bromide
PubChem CID87739317
Molecular FormulaC42H84BrNO2
Molecular Weight715.04 g/mol
Exact Mass713.57
IUPAC Name2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium bromide
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(C[N+](C)(C)C)OCCCCCCCC/C=C\CCCCCCCC.[Br-]
InChIInChI=1S/C42H84NO2.BrH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-44-41-42(40-43(3,4)5)45-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,42H,6-19,24-41H2,1-5H3;1H/q+1;/p-1/b22-20-,23-21-;
InChIKeyJQDSSKQQSCMUJR-LQDDAWAPSA-M
XLogP10.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.04
LogP ≤ 510.17
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium bromide?
The IUPAC name of 2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium bromide (CID 87739317) is 2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium bromide.
What is the SMILES notation for 2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium bromide?
The canonical SMILES for 2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium bromide is CCCCCCCC/C=C\CCCCCCCCOCC(C[N+](C)(C)C)OCCCCCCCC/C=C\CCCCCCCC.[Br-].
What is the InChIKey of 2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium bromide?
The InChIKey is JQDSSKQQSCMUJR-LQDDAWAPSA-M. The full InChI is InChI=1S/C42H84NO2.BrH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-44-41-42(40-43(3,4)5)45-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,42H,6-19,24-41H2,1-5H3;1H/q+1;/p-1/b22-20-,23-21-;.
What are the key properties of 2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium bromide?
2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium bromide has a molecular weight of 715.04 g/mol, XLogP of 10.17, 37 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium bromide is sourced from PubChem (CID 87739317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).