2-[(Z)-hexadec-9-enoyl]oxyethyl-trimethylazanium

C21H42NO2+ — CID 156908007

IUPAC2-[(Z)-hexadec-9-enoyl]oxyethyl-trimethylazanium
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCC[N+](C)(C)C
InChIInChI=1S/C21H42NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-20-19-22(2,3)4/h10-11H,5-9,12-20H2,1-4H3/q+1/b11-10-
InChIKeyKZSMYKYPFGHWQV-KHPPLWFESA-N
MW340.57 g/mol
LogP5.49
Rot. Bonds16

About 2-[(Z)-hexadec-9-enoyl]oxyethyl-trimethylazanium

2-[(Z)-hexadec-9-enoyl]oxyethyl-trimethylazanium (PubChem CID 156908007) has the molecular formula C21H42NO2+ and a molecular weight of 340.57 g/mol. Its IUPAC name is 2-[(Z)-hexadec-9-enoyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(Z)-hexadec-9-enoyl]oxyethyl-trimethylazanium
PubChem CID156908007
Molecular FormulaC21H42NO2+
Molecular Weight340.57 g/mol
Exact Mass340.32
IUPAC Name2-[(Z)-hexadec-9-enoyl]oxyethyl-trimethylazanium
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCC[N+](C)(C)C
InChIInChI=1S/C21H42NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-20-19-22(2,3)4/h10-11H,5-9,12-20H2,1-4H3/q+1/b11-10-
InChIKeyKZSMYKYPFGHWQV-KHPPLWFESA-N
XLogP5.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.57
LogP ≤ 55.49
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 2-[(Z)-hexadec-9-enoyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[(Z)-hexadec-9-enoyl]oxyethyl-trimethylazanium (CID 156908007) is 2-[(Z)-hexadec-9-enoyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[(Z)-hexadec-9-enoyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[(Z)-hexadec-9-enoyl]oxyethyl-trimethylazanium is CCCCCC/C=C\CCCCCCCC(=O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[(Z)-hexadec-9-enoyl]oxyethyl-trimethylazanium?
The InChIKey is KZSMYKYPFGHWQV-KHPPLWFESA-N. The full InChI is InChI=1S/C21H42NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-20-19-22(2,3)4/h10-11H,5-9,12-20H2,1-4H3/q+1/b11-10-.
What are the key properties of 2-[(Z)-hexadec-9-enoyl]oxyethyl-trimethylazanium?
2-[(Z)-hexadec-9-enoyl]oxyethyl-trimethylazanium has a molecular weight of 340.57 g/mol, XLogP of 5.49, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-hexadec-9-enoyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156908007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).