1-methyl-8,9-dihydro-5H-1-benzazepin-1-ium

C11H14N+ — CID 123304055

IUPAC1-methyl-8,9-dihydro-5H-1-benzazepin-1-ium
SMILESC[N+]1=CC=CCC2=C1CCC=C2
InChIInChI=1S/C11H14N/c1-12-9-5-4-7-10-6-2-3-8-11(10)12/h2,4-6,9H,3,7-8H2,1H3/q+1
InChIKeyXEIHQOLHWJRLTL-UHFFFAOYSA-N
MW160.24 g/mol
LogP2.26
Rot. Bonds

About 1-methyl-8,9-dihydro-5H-1-benzazepin-1-ium

1-methyl-8,9-dihydro-5H-1-benzazepin-1-ium (PubChem CID 123304055) has the molecular formula C11H14N+ and a molecular weight of 160.24 g/mol. Its IUPAC name is 1-methyl-8,9-dihydro-5H-1-benzazepin-1-ium.

Molecular Properties

Compound Name1-methyl-8,9-dihydro-5H-1-benzazepin-1-ium
PubChem CID123304055
Molecular FormulaC11H14N+
Molecular Weight160.24 g/mol
Exact Mass160.11
IUPAC Name1-methyl-8,9-dihydro-5H-1-benzazepin-1-ium
SMILESC[N+]1=CC=CCC2=C1CCC=C2
InChIInChI=1S/C11H14N/c1-12-9-5-4-7-10-6-2-3-8-11(10)12/h2,4-6,9H,3,7-8H2,1H3/q+1
InChIKeyXEIHQOLHWJRLTL-UHFFFAOYSA-N
XLogP2.26
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 52.26
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

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CID 129872675
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N-[(1Z)-1-(3-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)ethyl]ethanimine
CID 89953236
N-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]prop-2-en-1-imine
CID 90126351
(2E)-2-[(2E)-3-methylpenta-2,4-dienylidene]-3H-pyridine
CID 90340656
2-Methylidene-3-pent-1-en-3-ylidenepyridine
CID 90685138
But-2-en-2-yl-(cyclohexa-1,5-dien-1-ylmethylidene)-methylazanium
CID 91801978
(2E)-2-[(3Z)-hexa-3,5-dien-2-ylidene]-3,4-dimethyl-3H-pyridine
CID 117904067
3-Methylidene-2-pent-3-en-2-ylidenepyridine
CID 123516293
8-Ethyl-1-methyl-6,7-dihydroquinolin-1-ium
CID 123807149
(4-Ethyl-5-methylocta-2,4,6-trien-3-yl)-methyl-propylideneazanium
CID 123849884

Frequently Asked Questions

What is the IUPAC name of 1-methyl-8,9-dihydro-5H-1-benzazepin-1-ium?
The IUPAC name of 1-methyl-8,9-dihydro-5H-1-benzazepin-1-ium (CID 123304055) is 1-methyl-8,9-dihydro-5H-1-benzazepin-1-ium.
What is the SMILES notation for 1-methyl-8,9-dihydro-5H-1-benzazepin-1-ium?
The canonical SMILES for 1-methyl-8,9-dihydro-5H-1-benzazepin-1-ium is C[N+]1=CC=CCC2=C1CCC=C2.
What is the InChIKey of 1-methyl-8,9-dihydro-5H-1-benzazepin-1-ium?
The InChIKey is XEIHQOLHWJRLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N/c1-12-9-5-4-7-10-6-2-3-8-11(10)12/h2,4-6,9H,3,7-8H2,1H3/q+1.
What are the key properties of 1-methyl-8,9-dihydro-5H-1-benzazepin-1-ium?
1-methyl-8,9-dihydro-5H-1-benzazepin-1-ium has a molecular weight of 160.24 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8,9-dihydro-5H-1-benzazepin-1-ium is sourced from PubChem (CID 123304055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).