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

C15H27ClN2O — CID 15915

IUPACdiethyl-[2-(3,5,7-trimethyl-2-oxo-3H-azepin-1-yl)ethyl]azanium chloride
SMILESCC[NH+](CC)CCN1C(=O)C(C)C=C(C)C=C1C.[Cl-]
InChIInChI=1S/C15H26N2O.ClH/c1-6-16(7-2)8-9-17-14(5)11-12(3)10-13(4)15(17)18;/h10-11,13H,6-9H2,1-5H3;1H
InChIKeyQQCLHCPSXXRWGT-UHFFFAOYSA-N
MW286.85 g/mol
LogP-1.76
Rot. Bonds5

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

diethyl-[2-(3,5,7-trimethyl-2-oxo-3H-azepin-1-yl)ethyl]azanium chloride (PubChem CID 15915) has the molecular formula C15H27ClN2O and a molecular weight of 286.85 g/mol. Its IUPAC name is diethyl-[2-(3,5,7-trimethyl-2-oxo-3H-azepin-1-yl)ethyl]azanium chloride.

Molecular Properties

Compound Namediethyl-[2-(3,5,7-trimethyl-2-oxo-3H-azepin-1-yl)ethyl]azanium chloride
PubChem CID15915
Molecular FormulaC15H27ClN2O
Molecular Weight286.85 g/mol
Exact Mass286.18
IUPAC Namediethyl-[2-(3,5,7-trimethyl-2-oxo-3H-azepin-1-yl)ethyl]azanium chloride
SMILESCC[NH+](CC)CCN1C(=O)C(C)C=C(C)C=C1C.[Cl-]
InChIInChI=1S/C15H26N2O.ClH/c1-6-16(7-2)8-9-17-14(5)11-12(3)10-13(4)15(17)18;/h10-11,13H,6-9H2,1-5H3;1H
InChIKeyQQCLHCPSXXRWGT-UHFFFAOYSA-N
XLogP-1.76
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.85
LogP ≤ 5-1.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of diethyl-[2-(3,5,7-trimethyl-2-oxo-3H-azepin-1-yl)ethyl]azanium chloride?
The IUPAC name of diethyl-[2-(3,5,7-trimethyl-2-oxo-3H-azepin-1-yl)ethyl]azanium chloride (CID 15915) is diethyl-[2-(3,5,7-trimethyl-2-oxo-3H-azepin-1-yl)ethyl]azanium chloride.
What is the SMILES notation for diethyl-[2-(3,5,7-trimethyl-2-oxo-3H-azepin-1-yl)ethyl]azanium chloride?
The canonical SMILES for diethyl-[2-(3,5,7-trimethyl-2-oxo-3H-azepin-1-yl)ethyl]azanium chloride is CC[NH+](CC)CCN1C(=O)C(C)C=C(C)C=C1C.[Cl-].
What is the InChIKey of diethyl-[2-(3,5,7-trimethyl-2-oxo-3H-azepin-1-yl)ethyl]azanium chloride?
The InChIKey is QQCLHCPSXXRWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O.ClH/c1-6-16(7-2)8-9-17-14(5)11-12(3)10-13(4)15(17)18;/h10-11,13H,6-9H2,1-5H3;1H.
What are the key properties of diethyl-[2-(3,5,7-trimethyl-2-oxo-3H-azepin-1-yl)ethyl]azanium chloride?
diethyl-[2-(3,5,7-trimethyl-2-oxo-3H-azepin-1-yl)ethyl]azanium chloride has a molecular weight of 286.85 g/mol, XLogP of -1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-(3,5,7-trimethyl-2-oxo-3H-azepin-1-yl)ethyl]azanium chloride is sourced from PubChem (CID 15915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).