2,2,7-trimethyl-1-oxido-3,4,5,6-tetrahydroazepin-1-ium

C9H17NO — CID 88955502

IUPAC2,2,7-trimethyl-1-oxido-3,4,5,6-tetrahydroazepin-1-ium
SMILESCC1=[N+]([O-])C(C)(C)CCCC1
InChIInChI=1S/C9H17NO/c1-8-6-4-5-7-9(2,3)10(8)11/h4-7H2,1-3H3
InChIKeyPRFZEMAXTIYZHP-UHFFFAOYSA-N
MW155.24 g/mol
LogP2.31
Rot. Bonds

About 2,2,7-trimethyl-1-oxido-3,4,5,6-tetrahydroazepin-1-ium

2,2,7-trimethyl-1-oxido-3,4,5,6-tetrahydroazepin-1-ium (PubChem CID 88955502) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 2,2,7-trimethyl-1-oxido-3,4,5,6-tetrahydroazepin-1-ium.

Molecular Properties

Compound Name2,2,7-trimethyl-1-oxido-3,4,5,6-tetrahydroazepin-1-ium
PubChem CID88955502
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name2,2,7-trimethyl-1-oxido-3,4,5,6-tetrahydroazepin-1-ium
SMILESCC1=[N+]([O-])C(C)(C)CCCC1
InChIInChI=1S/C9H17NO/c1-8-6-4-5-7-9(2,3)10(8)11/h4-7H2,1-3H3
InChIKeyPRFZEMAXTIYZHP-UHFFFAOYSA-N
XLogP2.31
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2,2,7-trimethyl-1-oxido-3,4,5,6-tetrahydroazepin-1-ium?
The IUPAC name of 2,2,7-trimethyl-1-oxido-3,4,5,6-tetrahydroazepin-1-ium (CID 88955502) is 2,2,7-trimethyl-1-oxido-3,4,5,6-tetrahydroazepin-1-ium.
What is the SMILES notation for 2,2,7-trimethyl-1-oxido-3,4,5,6-tetrahydroazepin-1-ium?
The canonical SMILES for 2,2,7-trimethyl-1-oxido-3,4,5,6-tetrahydroazepin-1-ium is CC1=[N+]([O-])C(C)(C)CCCC1.
What is the InChIKey of 2,2,7-trimethyl-1-oxido-3,4,5,6-tetrahydroazepin-1-ium?
The InChIKey is PRFZEMAXTIYZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-8-6-4-5-7-9(2,3)10(8)11/h4-7H2,1-3H3.
What are the key properties of 2,2,7-trimethyl-1-oxido-3,4,5,6-tetrahydroazepin-1-ium?
2,2,7-trimethyl-1-oxido-3,4,5,6-tetrahydroazepin-1-ium has a molecular weight of 155.24 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7-trimethyl-1-oxido-3,4,5,6-tetrahydroazepin-1-ium is sourced from PubChem (CID 88955502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).