1-methyl-6,7,8,9-tetrahydro-3H-1-benzazepin-1-ium

C11H16N+ — CID 143006315

IUPAC1-methyl-6,7,8,9-tetrahydro-3H-1-benzazepin-1-ium
SMILESC[N+]1=CCC=CC2=C1CCCC2
InChIInChI=1S/C11H16N/c1-12-9-5-4-7-10-6-2-3-8-11(10)12/h4,7,9H,2-3,5-6,8H2,1H3/q+1
InChIKeyOVEHEOJUZLWVFR-UHFFFAOYSA-N
MW162.26 g/mol
LogP2.49
Rot. Bonds

About 1-methyl-6,7,8,9-tetrahydro-3H-1-benzazepin-1-ium

1-methyl-6,7,8,9-tetrahydro-3H-1-benzazepin-1-ium (PubChem CID 143006315) has the molecular formula C11H16N+ and a molecular weight of 162.26 g/mol. Its IUPAC name is 1-methyl-6,7,8,9-tetrahydro-3H-1-benzazepin-1-ium.

Molecular Properties

Compound Name1-methyl-6,7,8,9-tetrahydro-3H-1-benzazepin-1-ium
PubChem CID143006315
Molecular FormulaC11H16N+
Molecular Weight162.26 g/mol
Exact Mass162.13
IUPAC Name1-methyl-6,7,8,9-tetrahydro-3H-1-benzazepin-1-ium
SMILESC[N+]1=CCC=CC2=C1CCCC2
InChIInChI=1S/C11H16N/c1-12-9-5-4-7-10-6-2-3-8-11(10)12/h4,7,9H,2-3,5-6,8H2,1H3/q+1
InChIKeyOVEHEOJUZLWVFR-UHFFFAOYSA-N
XLogP2.49
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.26
LogP ≤ 52.49
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

6,7,8,9-tetrahydro-3H-1-benzazepine
CID 91238174
N-[(1Z)-2-[(Z)-prop-1-enyl]cyclononen-1-yl]ethanimine
CID 117883584
1-methyl-8,9-dihydro-5H-1-benzazepin-1-ium
CID 123304055
6-methyl-6,7,8,9-tetrahydro-3H-1-benzazepine
CID 123432048
7-(3,5-dimethylcyclohexa-1,4-dien-1-yl)-3H-azepine
CID 123780404
(4-Ethyl-5-methylocta-2,4,6-trien-3-yl)-methyl-propylideneazanium
CID 123849884
3,3-Dimethyl-6,7,8,9-tetrahydro-1-benzazepine
CID 123861063
N-[(1Z)-2-[(Z)-prop-1-enyl]cyclododecen-1-yl]ethanimine
CID 124128224
N-[(1Z)-2-[(Z)-prop-1-enyl]cycloundecen-1-yl]ethanimine
CID 124128233
N-[2-[(Z)-prop-1-enyl]cyclohepten-1-yl]ethanimine
CID 126758964
9-methyl-4,6-dihydro-3H-cyclohepta[b]pyridine
CID 132158435
8-methyl-4,9-dihydro-3H-cyclohepta[b]pyridine
CID 134404601

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6,7,8,9-tetrahydro-3H-1-benzazepin-1-ium?
The IUPAC name of 1-methyl-6,7,8,9-tetrahydro-3H-1-benzazepin-1-ium (CID 143006315) is 1-methyl-6,7,8,9-tetrahydro-3H-1-benzazepin-1-ium.
What is the SMILES notation for 1-methyl-6,7,8,9-tetrahydro-3H-1-benzazepin-1-ium?
The canonical SMILES for 1-methyl-6,7,8,9-tetrahydro-3H-1-benzazepin-1-ium is C[N+]1=CCC=CC2=C1CCCC2.
What is the InChIKey of 1-methyl-6,7,8,9-tetrahydro-3H-1-benzazepin-1-ium?
The InChIKey is OVEHEOJUZLWVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N/c1-12-9-5-4-7-10-6-2-3-8-11(10)12/h4,7,9H,2-3,5-6,8H2,1H3/q+1.
What are the key properties of 1-methyl-6,7,8,9-tetrahydro-3H-1-benzazepin-1-ium?
1-methyl-6,7,8,9-tetrahydro-3H-1-benzazepin-1-ium has a molecular weight of 162.26 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6,7,8,9-tetrahydro-3H-1-benzazepin-1-ium is sourced from PubChem (CID 143006315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).