5,6-bis[(Z)-octadec-9-enoxy]hexyl-trimethylazanium chloride

C45H90ClNO2 — CID 15056923

IUPAC5,6-bis[(Z)-octadec-9-enoxy]hexyl-trimethylazanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(CCCC[N+](C)(C)C)OCCCCCCCC/C=C\CCCCCCCC.[Cl-]
InChIInChI=1S/C45H90NO2.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-42-47-44-45(40-36-37-41-46(3,4)5)48-43-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,45H,6-19,24-44H2,1-5H3;1H/q+1;/p-1/b22-20-,23-21-;
InChIKeyIEPHZUORLOESSD-LQDDAWAPSA-M
MW712.67 g/mol
LogP11.34
Rot. Bonds40

About 5,6-bis[(Z)-octadec-9-enoxy]hexyl-trimethylazanium chloride

5,6-bis[(Z)-octadec-9-enoxy]hexyl-trimethylazanium chloride (PubChem CID 15056923) has the molecular formula C45H90ClNO2 and a molecular weight of 712.67 g/mol. Its IUPAC name is 5,6-bis[(Z)-octadec-9-enoxy]hexyl-trimethylazanium chloride.

Molecular Properties

Compound Name5,6-bis[(Z)-octadec-9-enoxy]hexyl-trimethylazanium chloride
PubChem CID15056923
Molecular FormulaC45H90ClNO2
Molecular Weight712.67 g/mol
Exact Mass711.67
IUPAC Name5,6-bis[(Z)-octadec-9-enoxy]hexyl-trimethylazanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(CCCC[N+](C)(C)C)OCCCCCCCC/C=C\CCCCCCCC.[Cl-]
InChIInChI=1S/C45H90NO2.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-42-47-44-45(40-36-37-41-46(3,4)5)48-43-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,45H,6-19,24-44H2,1-5H3;1H/q+1;/p-1/b22-20-,23-21-;
InChIKeyIEPHZUORLOESSD-LQDDAWAPSA-M
XLogP11.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.67
LogP ≤ 511.34
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 5,6-bis[(Z)-octadec-9-enoxy]hexyl-trimethylazanium chloride?
The IUPAC name of 5,6-bis[(Z)-octadec-9-enoxy]hexyl-trimethylazanium chloride (CID 15056923) is 5,6-bis[(Z)-octadec-9-enoxy]hexyl-trimethylazanium chloride.
What is the SMILES notation for 5,6-bis[(Z)-octadec-9-enoxy]hexyl-trimethylazanium chloride?
The canonical SMILES for 5,6-bis[(Z)-octadec-9-enoxy]hexyl-trimethylazanium chloride is CCCCCCCC/C=C\CCCCCCCCOCC(CCCC[N+](C)(C)C)OCCCCCCCC/C=C\CCCCCCCC.[Cl-].
What is the InChIKey of 5,6-bis[(Z)-octadec-9-enoxy]hexyl-trimethylazanium chloride?
The InChIKey is IEPHZUORLOESSD-LQDDAWAPSA-M. The full InChI is InChI=1S/C45H90NO2.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-42-47-44-45(40-36-37-41-46(3,4)5)48-43-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,45H,6-19,24-44H2,1-5H3;1H/q+1;/p-1/b22-20-,23-21-;.
What are the key properties of 5,6-bis[(Z)-octadec-9-enoxy]hexyl-trimethylazanium chloride?
5,6-bis[(Z)-octadec-9-enoxy]hexyl-trimethylazanium chloride has a molecular weight of 712.67 g/mol, XLogP of 11.34, 40 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis[(Z)-octadec-9-enoxy]hexyl-trimethylazanium chloride is sourced from PubChem (CID 15056923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).