1,4,4-trimethylazepin-1-ium

C9H14N+ — CID 123519079

IUPAC1,4,4-trimethylazepin-1-ium
SMILESC[N+]1=CC=CC(C)(C)C=C1
InChIInChI=1S/C9H14N/c1-9(2)5-4-7-10(3)8-6-9/h4-8H,1-3H3/q+1
InChIKeyDVDIVTKRPALTHE-UHFFFAOYSA-N
MW136.22 g/mol
LogP1.81
Rot. Bonds

About 1,4,4-trimethylazepin-1-ium

1,4,4-trimethylazepin-1-ium (PubChem CID 123519079) has the molecular formula C9H14N+ and a molecular weight of 136.22 g/mol. Its IUPAC name is 1,4,4-trimethylazepin-1-ium.

Molecular Properties

Compound Name1,4,4-trimethylazepin-1-ium
PubChem CID123519079
Molecular FormulaC9H14N+
Molecular Weight136.22 g/mol
Exact Mass136.11
IUPAC Name1,4,4-trimethylazepin-1-ium
SMILESC[N+]1=CC=CC(C)(C)C=C1
InChIInChI=1S/C9H14N/c1-9(2)5-4-7-10(3)8-6-9/h4-8H,1-3H3/q+1
InChIKeyDVDIVTKRPALTHE-UHFFFAOYSA-N
XLogP1.81
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.22
LogP ≤ 51.81
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

2-Fluoro-4,4-dimethylazepine
CID 177210027
(Z)-N,4,4-trimethylpent-2-en-1-imine
CID 89227034
(Z)-N-ethenylpent-2-en-1-imine
CID 89240738
(E)-N-[(Z)-prop-1-enyl]pent-2-en-1-imine
CID 89351795
4-ethyl-4H-azepine
CID 90736264
1-methyl-4H-azepin-1-ium
CID 91024233
4-methyl-4H-azepine
CID 91086271
4,4-Dimethylazepine
CID 91225310
1,4,4,7-Tetramethylazepin-1-ium
CID 91240067
1-(5,5-dimethylazepin-3-yl)-N,N-dimethylmethanamine
CID 91427871
5-methyl-4H-azepine
CID 91493093
1,3-dimethyl-4H-azepin-1-ium
CID 123158312

Frequently Asked Questions

What is the IUPAC name of 1,4,4-trimethylazepin-1-ium?
The IUPAC name of 1,4,4-trimethylazepin-1-ium (CID 123519079) is 1,4,4-trimethylazepin-1-ium.
What is the SMILES notation for 1,4,4-trimethylazepin-1-ium?
The canonical SMILES for 1,4,4-trimethylazepin-1-ium is C[N+]1=CC=CC(C)(C)C=C1.
What is the InChIKey of 1,4,4-trimethylazepin-1-ium?
The InChIKey is DVDIVTKRPALTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N/c1-9(2)5-4-7-10(3)8-6-9/h4-8H,1-3H3/q+1.
What are the key properties of 1,4,4-trimethylazepin-1-ium?
1,4,4-trimethylazepin-1-ium has a molecular weight of 136.22 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4-trimethylazepin-1-ium is sourced from PubChem (CID 123519079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).