3,4-bis[(Z)-octadec-9-enoxy]butyl-trimethylazanium chloride

C43H86ClNO2 — CID 15056927

IUPAC3,4-bis[(Z)-octadec-9-enoxy]butyl-trimethylazanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(CC[N+](C)(C)C)OCCCCCCCC/C=C\CCCCCCCC.[Cl-]
InChIInChI=1S/C43H86NO2.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-45-42-43(38-39-44(3,4)5)46-41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,43H,6-19,24-42H2,1-5H3;1H/q+1;/p-1/b22-20-,23-21-;
InChIKeyRIWBDNZOFACXLW-LQDDAWAPSA-M
MW684.62 g/mol
LogP10.56
Rot. Bonds38

About 3,4-bis[(Z)-octadec-9-enoxy]butyl-trimethylazanium chloride

3,4-bis[(Z)-octadec-9-enoxy]butyl-trimethylazanium chloride (PubChem CID 15056927) has the molecular formula C43H86ClNO2 and a molecular weight of 684.62 g/mol. Its IUPAC name is 3,4-bis[(Z)-octadec-9-enoxy]butyl-trimethylazanium chloride.

Molecular Properties

Compound Name3,4-bis[(Z)-octadec-9-enoxy]butyl-trimethylazanium chloride
PubChem CID15056927
Molecular FormulaC43H86ClNO2
Molecular Weight684.62 g/mol
Exact Mass683.63
IUPAC Name3,4-bis[(Z)-octadec-9-enoxy]butyl-trimethylazanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(CC[N+](C)(C)C)OCCCCCCCC/C=C\CCCCCCCC.[Cl-]
InChIInChI=1S/C43H86NO2.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-45-42-43(38-39-44(3,4)5)46-41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,43H,6-19,24-42H2,1-5H3;1H/q+1;/p-1/b22-20-,23-21-;
InChIKeyRIWBDNZOFACXLW-LQDDAWAPSA-M
XLogP10.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.62
LogP ≤ 510.56
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 3,4-bis[(Z)-octadec-9-enoxy]butyl-trimethylazanium chloride?
The IUPAC name of 3,4-bis[(Z)-octadec-9-enoxy]butyl-trimethylazanium chloride (CID 15056927) is 3,4-bis[(Z)-octadec-9-enoxy]butyl-trimethylazanium chloride.
What is the SMILES notation for 3,4-bis[(Z)-octadec-9-enoxy]butyl-trimethylazanium chloride?
The canonical SMILES for 3,4-bis[(Z)-octadec-9-enoxy]butyl-trimethylazanium chloride is CCCCCCCC/C=C\CCCCCCCCOCC(CC[N+](C)(C)C)OCCCCCCCC/C=C\CCCCCCCC.[Cl-].
What is the InChIKey of 3,4-bis[(Z)-octadec-9-enoxy]butyl-trimethylazanium chloride?
The InChIKey is RIWBDNZOFACXLW-LQDDAWAPSA-M. The full InChI is InChI=1S/C43H86NO2.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-45-42-43(38-39-44(3,4)5)46-41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,43H,6-19,24-42H2,1-5H3;1H/q+1;/p-1/b22-20-,23-21-;.
What are the key properties of 3,4-bis[(Z)-octadec-9-enoxy]butyl-trimethylazanium chloride?
3,4-bis[(Z)-octadec-9-enoxy]butyl-trimethylazanium chloride has a molecular weight of 684.62 g/mol, XLogP of 10.56, 38 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[(Z)-octadec-9-enoxy]butyl-trimethylazanium chloride is sourced from PubChem (CID 15056927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).