2-hexadec-9-enoyloxyethyl(trimethyl)azanium

C21H42NO2+ — CID 54022218

IUPAC2-hexadec-9-enoyloxyethyl(trimethyl)azanium
SMILESCCCCCCC=CCCCCCCCC(=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
InChIKeyKZSMYKYPFGHWQV-UHFFFAOYSA-N
MW340.57 g/mol
LogP5.49
Rot. Bonds16

About 2-hexadec-9-enoyloxyethyl(trimethyl)azanium

2-hexadec-9-enoyloxyethyl(trimethyl)azanium (PubChem CID 54022218) has the molecular formula C21H42NO2+ and a molecular weight of 340.57 g/mol. Its IUPAC name is 2-hexadec-9-enoyloxyethyl(trimethyl)azanium.

Molecular Properties

Compound Name2-hexadec-9-enoyloxyethyl(trimethyl)azanium
PubChem CID54022218
Molecular FormulaC21H42NO2+
Molecular Weight340.57 g/mol
Exact Mass340.32
IUPAC Name2-hexadec-9-enoyloxyethyl(trimethyl)azanium
SMILESCCCCCCC=CCCCCCCCC(=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
InChIKeyKZSMYKYPFGHWQV-UHFFFAOYSA-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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Related Compounds

Oleoyllevocarnitine
CID 46907933
Dotap
CID 6437371
Elaidic carnitine
CID 53477837
Triethanolamine Oleate
CID 6433344
Linoleoylcarnitine
CID 6450015
1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-(((9Z)-1-oxo-9-octadecen-1-yl)oxy)-, inner salt
CID 6441392
3-[(9E,12E)-octadeca-9,12-dienoyloxy]-4-(trimethylazaniumyl)butanoate
CID 53477834
9-Octadecenoic acid (9Z)-, compd. with 2-(diethylamino)ethanol (1:1)
CID 6441727
2-Aminoethyl oleate
CID 6436599
9,12-Octadecadienoic acid (9Z,12Z)-, compd. with 2,2',2''-nitrilotris(ethanol) (1:1)
CID 6441715
2-Aminopropyl (9Z,12Z)-octadeca-9,12-dienoate
CID 20833779
Dioleoylisopropyl dimonium methosulfate
CID 91864477

Frequently Asked Questions

What is the IUPAC name of 2-hexadec-9-enoyloxyethyl(trimethyl)azanium?
The IUPAC name of 2-hexadec-9-enoyloxyethyl(trimethyl)azanium (CID 54022218) is 2-hexadec-9-enoyloxyethyl(trimethyl)azanium.
What is the SMILES notation for 2-hexadec-9-enoyloxyethyl(trimethyl)azanium?
The canonical SMILES for 2-hexadec-9-enoyloxyethyl(trimethyl)azanium is CCCCCCC=CCCCCCCCC(=O)OCC[N+](C)(C)C.
What is the InChIKey of 2-hexadec-9-enoyloxyethyl(trimethyl)azanium?
The InChIKey is KZSMYKYPFGHWQV-UHFFFAOYSA-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.
What are the key properties of 2-hexadec-9-enoyloxyethyl(trimethyl)azanium?
2-hexadec-9-enoyloxyethyl(trimethyl)azanium 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-hexadec-9-enoyloxyethyl(trimethyl)azanium is sourced from PubChem (CID 54022218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).