1,4,4,7-tetramethylazepin-1-ium

C10H16N+ — CID 91240067

IUPAC1,4,4,7-tetramethylazepin-1-ium
SMILESCC1=[N+](C)C=CC(C)(C)C=C1
InChIInChI=1S/C10H16N/c1-9-5-6-10(2,3)7-8-11(9)4/h5-8H,1-4H3/q+1
InChIKeyADMURJCFSJDVSL-UHFFFAOYSA-N
MW150.24 g/mol
LogP2.20
Rot. Bonds

About 1,4,4,7-tetramethylazepin-1-ium

1,4,4,7-tetramethylazepin-1-ium (PubChem CID 91240067) has the molecular formula C10H16N+ and a molecular weight of 150.24 g/mol. Its IUPAC name is 1,4,4,7-tetramethylazepin-1-ium.

Molecular Properties

Compound Name1,4,4,7-tetramethylazepin-1-ium
PubChem CID91240067
Molecular FormulaC10H16N+
Molecular Weight150.24 g/mol
Exact Mass150.13
IUPAC Name1,4,4,7-tetramethylazepin-1-ium
SMILESCC1=[N+](C)C=CC(C)(C)C=C1
InChIInChI=1S/C10H16N/c1-9-5-6-10(2,3)7-8-11(9)4/h5-8H,1-4H3/q+1
InChIKeyADMURJCFSJDVSL-UHFFFAOYSA-N
XLogP2.20
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.24
LogP ≤ 52.20
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 1,4,4,7-tetramethylazepin-1-ium?
The IUPAC name of 1,4,4,7-tetramethylazepin-1-ium (CID 91240067) is 1,4,4,7-tetramethylazepin-1-ium.
What is the SMILES notation for 1,4,4,7-tetramethylazepin-1-ium?
The canonical SMILES for 1,4,4,7-tetramethylazepin-1-ium is CC1=[N+](C)C=CC(C)(C)C=C1.
What is the InChIKey of 1,4,4,7-tetramethylazepin-1-ium?
The InChIKey is ADMURJCFSJDVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N/c1-9-5-6-10(2,3)7-8-11(9)4/h5-8H,1-4H3/q+1.
What are the key properties of 1,4,4,7-tetramethylazepin-1-ium?
1,4,4,7-tetramethylazepin-1-ium has a molecular weight of 150.24 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4,7-tetramethylazepin-1-ium is sourced from PubChem (CID 91240067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).