1-methyl-2H-azepin-1-ium

C7H10N+ — CID 22153550

IUPAC1-methyl-2H-azepin-1-ium
SMILESC[N+]1=CC=CC=CC1
InChIInChI=1S/C7H10N/c1-8-6-4-2-3-5-7-8/h2-6H,7H2,1H3/q+1
InChIKeyAEMYBIIREHKONE-UHFFFAOYSA-N
MW108.16 g/mol
LogP0.83
Rot. Bonds

About 1-methyl-2H-azepin-1-ium

1-methyl-2H-azepin-1-ium (PubChem CID 22153550) has the molecular formula C7H10N+ and a molecular weight of 108.16 g/mol. Its IUPAC name is 1-methyl-2H-azepin-1-ium.

Molecular Properties

Compound Name1-methyl-2H-azepin-1-ium
PubChem CID22153550
Molecular FormulaC7H10N+
Molecular Weight108.16 g/mol
Exact Mass108.08
IUPAC Name1-methyl-2H-azepin-1-ium
SMILESC[N+]1=CC=CC=CC1
InChIInChI=1S/C7H10N/c1-8-6-4-2-3-5-7-8/h2-6H,7H2,1H3/q+1
InChIKeyAEMYBIIREHKONE-UHFFFAOYSA-N
XLogP0.83
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.16
LogP ≤ 50.83
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2H-azepin-1-ium?
The IUPAC name of 1-methyl-2H-azepin-1-ium (CID 22153550) is 1-methyl-2H-azepin-1-ium.
What is the SMILES notation for 1-methyl-2H-azepin-1-ium?
The canonical SMILES for 1-methyl-2H-azepin-1-ium is C[N+]1=CC=CC=CC1.
What is the InChIKey of 1-methyl-2H-azepin-1-ium?
The InChIKey is AEMYBIIREHKONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N/c1-8-6-4-2-3-5-7-8/h2-6H,7H2,1H3/q+1.
What are the key properties of 1-methyl-2H-azepin-1-ium?
1-methyl-2H-azepin-1-ium has a molecular weight of 108.16 g/mol, XLogP of 0.83, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2H-azepin-1-ium is sourced from PubChem (CID 22153550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).