dimethyl-[3-(3,5,7-trimethyl-2-oxo-3H-azepin-1-yl)propyl]azanium chloride

C14H25ClN2O — CID 15492

IUPACdimethyl-[3-(3,5,7-trimethyl-2-oxo-3H-azepin-1-yl)propyl]azanium chloride
SMILESCC1=CC(C)C(=O)N(CCC[NH+](C)C)C(C)=C1.[Cl-]
InChIInChI=1S/C14H24N2O.ClH/c1-11-9-12(2)14(17)16(13(3)10-11)8-6-7-15(4)5;/h9-10,12H,6-8H2,1-5H3;1H
InChIKeySCJRVCGEYWPLAA-UHFFFAOYSA-N
MW272.82 g/mol
LogP-2.15
Rot. Bonds4

About dimethyl-[3-(3,5,7-trimethyl-2-oxo-3H-azepin-1-yl)propyl]azanium chloride

dimethyl-[3-(3,5,7-trimethyl-2-oxo-3H-azepin-1-yl)propyl]azanium chloride (PubChem CID 15492) has the molecular formula C14H25ClN2O and a molecular weight of 272.82 g/mol. Its IUPAC name is dimethyl-[3-(3,5,7-trimethyl-2-oxo-3H-azepin-1-yl)propyl]azanium chloride.

Molecular Properties

Compound Namedimethyl-[3-(3,5,7-trimethyl-2-oxo-3H-azepin-1-yl)propyl]azanium chloride
PubChem CID15492
Molecular FormulaC14H25ClN2O
Molecular Weight272.82 g/mol
Exact Mass272.17
IUPAC Namedimethyl-[3-(3,5,7-trimethyl-2-oxo-3H-azepin-1-yl)propyl]azanium chloride
SMILESCC1=CC(C)C(=O)N(CCC[NH+](C)C)C(C)=C1.[Cl-]
InChIInChI=1S/C14H24N2O.ClH/c1-11-9-12(2)14(17)16(13(3)10-11)8-6-7-15(4)5;/h9-10,12H,6-8H2,1-5H3;1H
InChIKeySCJRVCGEYWPLAA-UHFFFAOYSA-N
XLogP-2.15
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.82
LogP ≤ 5-2.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze dimethyl-[3-(3,5,7-trimethyl-2-oxo-3H-azepin-1-yl)propyl]azanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-(3,5,7-trimethyl-2-oxo-3H-azepin-1-yl)propyl]azanium chloride?
The IUPAC name of dimethyl-[3-(3,5,7-trimethyl-2-oxo-3H-azepin-1-yl)propyl]azanium chloride (CID 15492) is dimethyl-[3-(3,5,7-trimethyl-2-oxo-3H-azepin-1-yl)propyl]azanium chloride.
What is the SMILES notation for dimethyl-[3-(3,5,7-trimethyl-2-oxo-3H-azepin-1-yl)propyl]azanium chloride?
The canonical SMILES for dimethyl-[3-(3,5,7-trimethyl-2-oxo-3H-azepin-1-yl)propyl]azanium chloride is CC1=CC(C)C(=O)N(CCC[NH+](C)C)C(C)=C1.[Cl-].
What is the InChIKey of dimethyl-[3-(3,5,7-trimethyl-2-oxo-3H-azepin-1-yl)propyl]azanium chloride?
The InChIKey is SCJRVCGEYWPLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O.ClH/c1-11-9-12(2)14(17)16(13(3)10-11)8-6-7-15(4)5;/h9-10,12H,6-8H2,1-5H3;1H.
What are the key properties of dimethyl-[3-(3,5,7-trimethyl-2-oxo-3H-azepin-1-yl)propyl]azanium chloride?
dimethyl-[3-(3,5,7-trimethyl-2-oxo-3H-azepin-1-yl)propyl]azanium chloride has a molecular weight of 272.82 g/mol, XLogP of -2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(3,5,7-trimethyl-2-oxo-3H-azepin-1-yl)propyl]azanium chloride is sourced from PubChem (CID 15492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).