4,4-dimethylazepin-1-ium

C8H12N+ — CID 142277804

IUPAC4,4-dimethylazepin-1-ium
SMILESCC1(C)C=CC=[NH+]C=C1
InChIInChI=1S/C8H11N/c1-8(2)4-3-6-9-7-5-8/h3-7H,1-2H3/p+1
InChIKeyPULNFUUKJPBQLR-UHFFFAOYSA-O
MW122.19 g/mol
LogP0.25
Rot. Bonds

About 4,4-dimethylazepin-1-ium

4,4-dimethylazepin-1-ium (PubChem CID 142277804) has the molecular formula C8H12N+ and a molecular weight of 122.19 g/mol. Its IUPAC name is 4,4-dimethylazepin-1-ium.

Molecular Properties

Compound Name4,4-dimethylazepin-1-ium
PubChem CID142277804
Molecular FormulaC8H12N+
Molecular Weight122.19 g/mol
Exact Mass122.10
IUPAC Name4,4-dimethylazepin-1-ium
SMILESCC1(C)C=CC=[NH+]C=C1
InChIInChI=1S/C8H11N/c1-8(2)4-3-6-9-7-5-8/h3-7H,1-2H3/p+1
InChIKeyPULNFUUKJPBQLR-UHFFFAOYSA-O
XLogP0.25
TPSA13.97 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.19
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylazepin-1-ium?
The IUPAC name of 4,4-dimethylazepin-1-ium (CID 142277804) is 4,4-dimethylazepin-1-ium.
What is the SMILES notation for 4,4-dimethylazepin-1-ium?
The canonical SMILES for 4,4-dimethylazepin-1-ium is CC1(C)C=CC=[NH+]C=C1.
What is the InChIKey of 4,4-dimethylazepin-1-ium?
The InChIKey is PULNFUUKJPBQLR-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H11N/c1-8(2)4-3-6-9-7-5-8/h3-7H,1-2H3/p+1.
What are the key properties of 4,4-dimethylazepin-1-ium?
4,4-dimethylazepin-1-ium has a molecular weight of 122.19 g/mol, XLogP of 0.25, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylazepin-1-ium is sourced from PubChem (CID 142277804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).