trimethyl(octadec-1-en-3-yl)azanium

C21H44N+ — CID 19848191

IUPACtrimethyl(octadec-1-en-3-yl)azanium
SMILESC=CC(CCCCCCCCCCCCCCC)[N+](C)(C)C
InChIInChI=1S/C21H44N/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21(7-2)22(3,4)5/h7,21H,2,6,8-20H2,1,3-5H3/q+1
InChIKeyBGAVLUURYQPJCR-UHFFFAOYSA-N
MW310.59 g/mol
LogP6.73
Rot. Bonds16

About trimethyl(octadec-1-en-3-yl)azanium

trimethyl(octadec-1-en-3-yl)azanium (PubChem CID 19848191) has the molecular formula C21H44N+ and a molecular weight of 310.59 g/mol. Its IUPAC name is trimethyl(octadec-1-en-3-yl)azanium.

Molecular Properties

Compound Nametrimethyl(octadec-1-en-3-yl)azanium
PubChem CID19848191
Molecular FormulaC21H44N+
Molecular Weight310.59 g/mol
Exact Mass310.35
IUPAC Nametrimethyl(octadec-1-en-3-yl)azanium
SMILESC=CC(CCCCCCCCCCCCCCC)[N+](C)(C)C
InChIInChI=1S/C21H44N/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21(7-2)22(3,4)5/h7,21H,2,6,8-20H2,1,3-5H3/q+1
InChIKeyBGAVLUURYQPJCR-UHFFFAOYSA-N
XLogP6.73
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 ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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(octadec-1-en-3-yl)azanium?
The IUPAC name of trimethyl(octadec-1-en-3-yl)azanium (CID 19848191) is trimethyl(octadec-1-en-3-yl)azanium.
What is the SMILES notation for trimethyl(octadec-1-en-3-yl)azanium?
The canonical SMILES for trimethyl(octadec-1-en-3-yl)azanium is C=CC(CCCCCCCCCCCCCCC)[N+](C)(C)C.
What is the InChIKey of trimethyl(octadec-1-en-3-yl)azanium?
The InChIKey is BGAVLUURYQPJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21(7-2)22(3,4)5/h7,21H,2,6,8-20H2,1,3-5H3/q+1.
What are the key properties of trimethyl(octadec-1-en-3-yl)azanium?
trimethyl(octadec-1-en-3-yl)azanium has a molecular weight of 310.59 g/mol, XLogP of 6.73, 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-3-yl)azanium is sourced from PubChem (CID 19848191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).