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

C42H84ClNO2 — CID 87193978

IUPAC3,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCCOC(CC[N+](C)(C)C)OCCCCCCCC/C=C\CCCCCCCC.[Cl-]
InChIInChI=1S/C42H84NO2.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-44-42(38-39-43(3,4)5)45-41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,42H,6-19,24-41H2,1-5H3;1H/q+1;/p-1/b22-20-,23-21-;
InChIKeyMEEHLBMXETYVJM-LQDDAWAPSA-M
MW670.59 g/mol
LogP10.52
Rot. Bonds37

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

3,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium chloride (PubChem CID 87193978) has the molecular formula C42H84ClNO2 and a molecular weight of 670.59 g/mol. Its IUPAC name is 3,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium chloride.

Molecular Properties

Compound Name3,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium chloride
PubChem CID87193978
Molecular FormulaC42H84ClNO2
Molecular Weight670.59 g/mol
Exact Mass669.62
IUPAC Name3,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCCOC(CC[N+](C)(C)C)OCCCCCCCC/C=C\CCCCCCCC.[Cl-]
InChIInChI=1S/C42H84NO2.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-44-42(38-39-43(3,4)5)45-41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,42H,6-19,24-41H2,1-5H3;1H/q+1;/p-1/b22-20-,23-21-;
InChIKeyMEEHLBMXETYVJM-LQDDAWAPSA-M
XLogP10.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.59
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 3,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium chloride?
The IUPAC name of 3,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium chloride (CID 87193978) is 3,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium chloride.
What is the SMILES notation for 3,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium chloride?
The canonical SMILES for 3,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium chloride is CCCCCCCC/C=C\CCCCCCCCOC(CC[N+](C)(C)C)OCCCCCCCC/C=C\CCCCCCCC.[Cl-].
What is the InChIKey of 3,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium chloride?
The InChIKey is MEEHLBMXETYVJM-LQDDAWAPSA-M. The full InChI is InChI=1S/C42H84NO2.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-44-42(38-39-43(3,4)5)45-41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,42H,6-19,24-41H2,1-5H3;1H/q+1;/p-1/b22-20-,23-21-;.
What are the key properties of 3,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium chloride?
3,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium chloride has a molecular weight of 670.59 g/mol, XLogP of 10.52, 37 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[(Z)-octadec-9-enoxy]propyl-trimethylazanium chloride is sourced from PubChem (CID 87193978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).