9,10-bis[(Z)-octadec-9-enoxy]decyl-trimethylazanium chloride

C49H98ClNO2 — CID 15056925

IUPAC9,10-bis[(Z)-octadec-9-enoxy]decyl-trimethylazanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(CCCCCCCC[N+](C)(C)C)OCCCCCCCC/C=C\CCCCCCCC.[Cl-]
InChIInChI=1S/C49H98NO2.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-34-38-42-46-51-48-49(44-40-36-32-33-37-41-45-50(3,4)5)52-47-43-39-35-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,49H,6-19,24-48H2,1-5H3;1H/q+1;/p-1/b22-20-,23-21-;
InChIKeyKYVLMFPIVDWUHM-LQDDAWAPSA-M
MW768.78 g/mol
LogP12.90
Rot. Bonds44

About 9,10-bis[(Z)-octadec-9-enoxy]decyl-trimethylazanium chloride

9,10-bis[(Z)-octadec-9-enoxy]decyl-trimethylazanium chloride (PubChem CID 15056925) has the molecular formula C49H98ClNO2 and a molecular weight of 768.78 g/mol. Its IUPAC name is 9,10-bis[(Z)-octadec-9-enoxy]decyl-trimethylazanium chloride.

Molecular Properties

Compound Name9,10-bis[(Z)-octadec-9-enoxy]decyl-trimethylazanium chloride
PubChem CID15056925
Molecular FormulaC49H98ClNO2
Molecular Weight768.78 g/mol
Exact Mass767.73
IUPAC Name9,10-bis[(Z)-octadec-9-enoxy]decyl-trimethylazanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(CCCCCCCC[N+](C)(C)C)OCCCCCCCC/C=C\CCCCCCCC.[Cl-]
InChIInChI=1S/C49H98NO2.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-34-38-42-46-51-48-49(44-40-36-32-33-37-41-45-50(3,4)5)52-47-43-39-35-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,49H,6-19,24-48H2,1-5H3;1H/q+1;/p-1/b22-20-,23-21-;
InChIKeyKYVLMFPIVDWUHM-LQDDAWAPSA-M
XLogP12.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds44
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.78
LogP ≤ 512.90
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 9,10-bis[(Z)-octadec-9-enoxy]decyl-trimethylazanium chloride?
The IUPAC name of 9,10-bis[(Z)-octadec-9-enoxy]decyl-trimethylazanium chloride (CID 15056925) is 9,10-bis[(Z)-octadec-9-enoxy]decyl-trimethylazanium chloride.
What is the SMILES notation for 9,10-bis[(Z)-octadec-9-enoxy]decyl-trimethylazanium chloride?
The canonical SMILES for 9,10-bis[(Z)-octadec-9-enoxy]decyl-trimethylazanium chloride is CCCCCCCC/C=C\CCCCCCCCOCC(CCCCCCCC[N+](C)(C)C)OCCCCCCCC/C=C\CCCCCCCC.[Cl-].
What is the InChIKey of 9,10-bis[(Z)-octadec-9-enoxy]decyl-trimethylazanium chloride?
The InChIKey is KYVLMFPIVDWUHM-LQDDAWAPSA-M. The full InChI is InChI=1S/C49H98NO2.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-34-38-42-46-51-48-49(44-40-36-32-33-37-41-45-50(3,4)5)52-47-43-39-35-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,49H,6-19,24-48H2,1-5H3;1H/q+1;/p-1/b22-20-,23-21-;.
What are the key properties of 9,10-bis[(Z)-octadec-9-enoxy]decyl-trimethylazanium chloride?
9,10-bis[(Z)-octadec-9-enoxy]decyl-trimethylazanium chloride has a molecular weight of 768.78 g/mol, XLogP of 12.90, 44 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis[(Z)-octadec-9-enoxy]decyl-trimethylazanium chloride is sourced from PubChem (CID 15056925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).