1,6-dimethyl-2H-azepin-1-ium

C8H12N+ — CID 123153541

IUPAC1,6-dimethyl-2H-azepin-1-ium
SMILESCC1=CC=CC[N+](C)=C1
InChIInChI=1S/C8H12N/c1-8-5-3-4-6-9(2)7-8/h3-5,7H,6H2,1-2H3/q+1
InChIKeyZVMSYBUCYLCGQE-UHFFFAOYSA-N
MW122.19 g/mol
LogP1.22
Rot. Bonds

About 1,6-dimethyl-2H-azepin-1-ium

1,6-dimethyl-2H-azepin-1-ium (PubChem CID 123153541) has the molecular formula C8H12N+ and a molecular weight of 122.19 g/mol. Its IUPAC name is 1,6-dimethyl-2H-azepin-1-ium.

Molecular Properties

Compound Name1,6-dimethyl-2H-azepin-1-ium
PubChem CID123153541
Molecular FormulaC8H12N+
Molecular Weight122.19 g/mol
Exact Mass122.10
IUPAC Name1,6-dimethyl-2H-azepin-1-ium
SMILESCC1=CC=CC[N+](C)=C1
InChIInChI=1S/C8H12N/c1-8-5-3-4-6-9(2)7-8/h3-5,7H,6H2,1-2H3/q+1
InChIKeyZVMSYBUCYLCGQE-UHFFFAOYSA-N
XLogP1.22
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.19
LogP ≤ 51.22
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 1,6-dimethyl-2H-azepin-1-ium?
The IUPAC name of 1,6-dimethyl-2H-azepin-1-ium (CID 123153541) is 1,6-dimethyl-2H-azepin-1-ium.
What is the SMILES notation for 1,6-dimethyl-2H-azepin-1-ium?
The canonical SMILES for 1,6-dimethyl-2H-azepin-1-ium is CC1=CC=CC[N+](C)=C1.
What is the InChIKey of 1,6-dimethyl-2H-azepin-1-ium?
The InChIKey is ZVMSYBUCYLCGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N/c1-8-5-3-4-6-9(2)7-8/h3-5,7H,6H2,1-2H3/q+1.
What are the key properties of 1,6-dimethyl-2H-azepin-1-ium?
1,6-dimethyl-2H-azepin-1-ium has a molecular weight of 122.19 g/mol, XLogP of 1.22, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-2H-azepin-1-ium is sourced from PubChem (CID 123153541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).