1,1,4-trimethyl-2,3,6,7-tetrahydroazepin-1-ium

C9H18N+ — CID 59015743

IUPAC1,1,4-trimethyl-2,3,6,7-tetrahydroazepin-1-ium
SMILESCC1=CCC[N+](C)(C)CC1
InChIInChI=1S/C9H18N/c1-9-5-4-7-10(2,3)8-6-9/h5H,4,6-8H2,1-3H3/q+1
InChIKeyGNJGXLJRBDZBIR-UHFFFAOYSA-N
MW140.25 g/mol
LogP1.80
Rot. Bonds

About 1,1,4-trimethyl-2,3,6,7-tetrahydroazepin-1-ium

1,1,4-trimethyl-2,3,6,7-tetrahydroazepin-1-ium (PubChem CID 59015743) has the molecular formula C9H18N+ and a molecular weight of 140.25 g/mol. Its IUPAC name is 1,1,4-trimethyl-2,3,6,7-tetrahydroazepin-1-ium.

Molecular Properties

Compound Name1,1,4-trimethyl-2,3,6,7-tetrahydroazepin-1-ium
PubChem CID59015743
Molecular FormulaC9H18N+
Molecular Weight140.25 g/mol
Exact Mass140.14
IUPAC Name1,1,4-trimethyl-2,3,6,7-tetrahydroazepin-1-ium
SMILESCC1=CCC[N+](C)(C)CC1
InChIInChI=1S/C9H18N/c1-9-5-4-7-10(2,3)8-6-9/h5H,4,6-8H2,1-3H3/q+1
InChIKeyGNJGXLJRBDZBIR-UHFFFAOYSA-N
XLogP1.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.25
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,4-trimethyl-2,3,6,7-tetrahydroazepin-1-ium?
The IUPAC name of 1,1,4-trimethyl-2,3,6,7-tetrahydroazepin-1-ium (CID 59015743) is 1,1,4-trimethyl-2,3,6,7-tetrahydroazepin-1-ium.
What is the SMILES notation for 1,1,4-trimethyl-2,3,6,7-tetrahydroazepin-1-ium?
The canonical SMILES for 1,1,4-trimethyl-2,3,6,7-tetrahydroazepin-1-ium is CC1=CCC[N+](C)(C)CC1.
What is the InChIKey of 1,1,4-trimethyl-2,3,6,7-tetrahydroazepin-1-ium?
The InChIKey is GNJGXLJRBDZBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N/c1-9-5-4-7-10(2,3)8-6-9/h5H,4,6-8H2,1-3H3/q+1.
What are the key properties of 1,1,4-trimethyl-2,3,6,7-tetrahydroazepin-1-ium?
1,1,4-trimethyl-2,3,6,7-tetrahydroazepin-1-ium has a molecular weight of 140.25 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4-trimethyl-2,3,6,7-tetrahydroazepin-1-ium is sourced from PubChem (CID 59015743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).