ethyl-dimethyl-[(E)-octadec-1-enyl]azanium

C22H46N+ — CID 18955186

IUPACethyl-dimethyl-[(E)-octadec-1-enyl]azanium
SMILESCCCCCCCCCCCCCCCC/C=C/[N+](C)(C)CC
InChIInChI=1S/C22H46N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(3,4)6-2/h21-22H,5-20H2,1-4H3/q+1/b22-21+
InChIKeyLQWYCTCQBVFZPP-QURGRASLSA-N
MW324.62 g/mol
LogP7.47
Rot. Bonds17

About ethyl-dimethyl-[(E)-octadec-1-enyl]azanium

ethyl-dimethyl-[(E)-octadec-1-enyl]azanium (PubChem CID 18955186) has the molecular formula C22H46N+ and a molecular weight of 324.62 g/mol. Its IUPAC name is ethyl-dimethyl-[(E)-octadec-1-enyl]azanium.

Molecular Properties

Compound Nameethyl-dimethyl-[(E)-octadec-1-enyl]azanium
PubChem CID18955186
Molecular FormulaC22H46N+
Molecular Weight324.62 g/mol
Exact Mass324.36
IUPAC Nameethyl-dimethyl-[(E)-octadec-1-enyl]azanium
SMILESCCCCCCCCCCCCCCCC/C=C/[N+](C)(C)CC
InChIInChI=1S/C22H46N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(3,4)6-2/h21-22H,5-20H2,1-4H3/q+1/b22-21+
InChIKeyLQWYCTCQBVFZPP-QURGRASLSA-N
XLogP7.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.62
LogP ≤ 57.47
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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Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-[(E)-octadec-1-enyl]azanium?
The IUPAC name of ethyl-dimethyl-[(E)-octadec-1-enyl]azanium (CID 18955186) is ethyl-dimethyl-[(E)-octadec-1-enyl]azanium.
What is the SMILES notation for ethyl-dimethyl-[(E)-octadec-1-enyl]azanium?
The canonical SMILES for ethyl-dimethyl-[(E)-octadec-1-enyl]azanium is CCCCCCCCCCCCCCCC/C=C/[N+](C)(C)CC.
What is the InChIKey of ethyl-dimethyl-[(E)-octadec-1-enyl]azanium?
The InChIKey is LQWYCTCQBVFZPP-QURGRASLSA-N. The full InChI is InChI=1S/C22H46N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(3,4)6-2/h21-22H,5-20H2,1-4H3/q+1/b22-21+.
What are the key properties of ethyl-dimethyl-[(E)-octadec-1-enyl]azanium?
ethyl-dimethyl-[(E)-octadec-1-enyl]azanium has a molecular weight of 324.62 g/mol, XLogP of 7.47, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-[(E)-octadec-1-enyl]azanium is sourced from PubChem (CID 18955186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).