1-ethyl-4H-azepin-1-ium

C8H12N+ — CID 123317816

IUPAC1-ethyl-4H-azepin-1-ium
SMILESCC[N+]1=CC=CCC=C1
InChIInChI=1S/C8H12N/c1-2-9-7-5-3-4-6-8-9/h3,5-8H,2,4H2,1H3/q+1
InChIKeyAMBRIXZMIQYSLU-UHFFFAOYSA-N
MW122.19 g/mol
LogP1.56
Rot. Bonds1

About 1-ethyl-4H-azepin-1-ium

1-ethyl-4H-azepin-1-ium (PubChem CID 123317816) has the molecular formula C8H12N+ and a molecular weight of 122.19 g/mol. Its IUPAC name is 1-ethyl-4H-azepin-1-ium.

Molecular Properties

Compound Name1-ethyl-4H-azepin-1-ium
PubChem CID123317816
Molecular FormulaC8H12N+
Molecular Weight122.19 g/mol
Exact Mass122.10
IUPAC Name1-ethyl-4H-azepin-1-ium
SMILESCC[N+]1=CC=CCC=C1
InChIInChI=1S/C8H12N/c1-2-9-7-5-3-4-6-8-9/h3,5-8H,2,4H2,1H3/q+1
InChIKeyAMBRIXZMIQYSLU-UHFFFAOYSA-N
XLogP1.56
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.19
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4H-azepine
CID 18339241
(Z,E)-N-[(E)-1-fluoroprop-1-enyl]pent-2-en-1-imine
CID 171558229
N-propylpent-2-en-1-imine
CID 57277336
(Z)-N-ethenylpent-3-en-1-imine
CID 71576099
(2Z,5Z)-N-ethylhepta-2,5-dien-1-imine
CID 87527289
[(Z)-but-2-enylidene]-ethenyl-methylazanium
CID 89028491
2-methyl-4H-azepine
CID 89211342
(Z)-N-ethenylpent-2-en-1-imine
CID 89240738
N-[(Z)-pent-2-en-2-yl]prop-2-en-1-imine
CID 89294937
(E)-N-[(Z)-prop-1-enyl]pent-2-en-1-imine
CID 89351795
N-[(5Z)-hepta-1,2,5-trienyl]ethanimine
CID 89361686
4-ethyl-4H-azepine
CID 90736264

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4H-azepin-1-ium?
The IUPAC name of 1-ethyl-4H-azepin-1-ium (CID 123317816) is 1-ethyl-4H-azepin-1-ium.
What is the SMILES notation for 1-ethyl-4H-azepin-1-ium?
The canonical SMILES for 1-ethyl-4H-azepin-1-ium is CC[N+]1=CC=CCC=C1.
What is the InChIKey of 1-ethyl-4H-azepin-1-ium?
The InChIKey is AMBRIXZMIQYSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N/c1-2-9-7-5-3-4-6-8-9/h3,5-8H,2,4H2,1H3/q+1.
What are the key properties of 1-ethyl-4H-azepin-1-ium?
1-ethyl-4H-azepin-1-ium has a molecular weight of 122.19 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4H-azepin-1-ium is sourced from PubChem (CID 123317816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).