trimethyl(octadec-1-en-2-yl)azanium

C21H44N+ — CID 171061645

IUPACtrimethyl(octadec-1-en-2-yl)azanium
SMILESC=C(CCCCCCCCCCCCCCCC)[N+](C)(C)C
InChIInChI=1S/C21H44N/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)22(3,4)5/h2,6-20H2,1,3-5H3/q+1
InChIKeyZVUSZAPZTMCRLW-UHFFFAOYSA-N
MW310.59 g/mol
LogP7.08
Rot. Bonds16

About trimethyl(octadec-1-en-2-yl)azanium

trimethyl(octadec-1-en-2-yl)azanium (PubChem CID 171061645) has the molecular formula C21H44N+ and a molecular weight of 310.59 g/mol. Its IUPAC name is trimethyl(octadec-1-en-2-yl)azanium.

Molecular Properties

Compound Nametrimethyl(octadec-1-en-2-yl)azanium
PubChem CID171061645
Molecular FormulaC21H44N+
Molecular Weight310.59 g/mol
Exact Mass310.35
IUPAC Nametrimethyl(octadec-1-en-2-yl)azanium
SMILESC=C(CCCCCCCCCCCCCCCC)[N+](C)(C)C
InChIInChI=1S/C21H44N/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)22(3,4)5/h2,6-20H2,1,3-5H3/q+1
InChIKeyZVUSZAPZTMCRLW-UHFFFAOYSA-N
XLogP7.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.59
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

6-methylidenedodecane
CID 21453027
henicos-1-en-2-ol
CID 90735098
6-methylidenetetradecane
CID 21477883
19-methylideneheptatriacontane;titanium
CID 174477367
2-methyltetradec-1-ene
CID 521375
2-bromotetradec-1-ene
CID 2757183
4-methylidenenonadecane
CID 139983203
4-methylidenetricosane
CID 139983205
ethane;2-methyloct-1-ene
CID 143077596
3-methylidenedecane
CID 21453024
3-methylidenenonan-2-one
CID 3017847
octane;tetramethylazanium
CID 174525343

Frequently Asked Questions

What is the IUPAC name of trimethyl(octadec-1-en-2-yl)azanium?
The IUPAC name of trimethyl(octadec-1-en-2-yl)azanium (CID 171061645) is trimethyl(octadec-1-en-2-yl)azanium.
What is the SMILES notation for trimethyl(octadec-1-en-2-yl)azanium?
The canonical SMILES for trimethyl(octadec-1-en-2-yl)azanium is C=C(CCCCCCCCCCCCCCCC)[N+](C)(C)C.
What is the InChIKey of trimethyl(octadec-1-en-2-yl)azanium?
The InChIKey is ZVUSZAPZTMCRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)22(3,4)5/h2,6-20H2,1,3-5H3/q+1.
What are the key properties of trimethyl(octadec-1-en-2-yl)azanium?
trimethyl(octadec-1-en-2-yl)azanium has a molecular weight of 310.59 g/mol, XLogP of 7.08, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(octadec-1-en-2-yl)azanium is sourced from PubChem (CID 171061645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).