trimethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]azanium

C23H46NO2+ — CID 59040790

IUPACtrimethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC[N+](C)(C)C
InChIInChI=1S/C23H46NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)26-22-21-24(2,3)4/h12-13H,5-11,14-22H2,1-4H3/q+1/b13-12-
InChIKeyPVXGXBXEHLTWOE-SEYXRHQNSA-N
MW368.63 g/mol
LogP6.27
Rot. Bonds18

About trimethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]azanium

trimethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]azanium (PubChem CID 59040790) has the molecular formula C23H46NO2+ and a molecular weight of 368.63 g/mol. Its IUPAC name is trimethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]azanium
PubChem CID59040790
Molecular FormulaC23H46NO2+
Molecular Weight368.63 g/mol
Exact Mass368.35
IUPAC Nametrimethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC[N+](C)(C)C
InChIInChI=1S/C23H46NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)26-22-21-24(2,3)4/h12-13H,5-11,14-22H2,1-4H3/q+1/b13-12-
InChIKeyPVXGXBXEHLTWOE-SEYXRHQNSA-N
XLogP6.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 56.27
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 trimethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]azanium?
The IUPAC name of trimethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]azanium (CID 59040790) is trimethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]azanium.
What is the SMILES notation for trimethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]azanium?
The canonical SMILES for trimethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]azanium is CCCCCCCC/C=C\CCCCCCCC(=O)OCC[N+](C)(C)C.
What is the InChIKey of trimethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]azanium?
The InChIKey is PVXGXBXEHLTWOE-SEYXRHQNSA-N. The full InChI is InChI=1S/C23H46NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)26-22-21-24(2,3)4/h12-13H,5-11,14-22H2,1-4H3/q+1/b13-12-.
What are the key properties of trimethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]azanium?
trimethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]azanium has a molecular weight of 368.63 g/mol, XLogP of 6.27, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]azanium is sourced from PubChem (CID 59040790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).