1-(1-ethyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)azepan-2-one

C14H25N2O+ — CID 10914296

IUPAC1-(1-ethyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)azepan-2-one
SMILESCC[N+]1=C(N2CCCCCC2=O)CCCCC1
InChIInChI=1S/C14H25N2O/c1-2-15-11-7-3-5-9-13(15)16-12-8-4-6-10-14(16)17/h2-12H2,1H3/q+1
InChIKeyLKWLREZICFHQAS-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.39
Rot. Bonds1

About 1-(1-ethyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)azepan-2-one

1-(1-ethyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)azepan-2-one (PubChem CID 10914296) has the molecular formula C14H25N2O+ and a molecular weight of 237.37 g/mol. Its IUPAC name is 1-(1-ethyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)azepan-2-one.

Molecular Properties

Compound Name1-(1-ethyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)azepan-2-one
PubChem CID10914296
Molecular FormulaC14H25N2O+
Molecular Weight237.37 g/mol
Exact Mass237.20
IUPAC Name1-(1-ethyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)azepan-2-one
SMILESCC[N+]1=C(N2CCCCCC2=O)CCCCC1
InChIInChI=1S/C14H25N2O/c1-2-15-11-7-3-5-9-13(15)16-12-8-4-6-10-14(16)17/h2-12H2,1H3/q+1
InChIKeyLKWLREZICFHQAS-UHFFFAOYSA-N
XLogP2.39
TPSA23.32 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-(1-ethyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)azepan-2-one with MolForge

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Related Compounds

2H-Azepin-2-one, hexahydro-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-
CID 591990
1-(2-Ethyliminoazepan-1-yl)propan-1-one
CID 57991973
6-(N,N-Dimethylamino)hexanoyl 2-methyl-2-imidazoline
CID 70270103
N,N-dimethylacetamide;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
CID 71226524
1-(2-Methyliminoazepan-1-yl)propan-1-one
CID 89125246
N,N-dibutyl-5-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)pentanamide
CID 139465959
3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-a]azepin-6-one
CID 139641270
1-(2-Methyliminoazepan-1-yl)ethanone
CID 142815890
1-(1-ethyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)azepan-2-one tetrafluoroborate
CID 10914295
1-[(1E)-3,4,5,6,7,8-Hexahydro-2H-azonin-9-yl]azepan-2-one
CID 71337222
Trimethyl-[6-(2-methyl-4,5-dihydroimidazol-1-yl)-6-oxohexyl]azanium
CID 88246342
Dimethyl-[(2-oxoazepan-1-yl)methylidene]azanium
CID 101433090

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)azepan-2-one?
The IUPAC name of 1-(1-ethyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)azepan-2-one (CID 10914296) is 1-(1-ethyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)azepan-2-one.
What is the SMILES notation for 1-(1-ethyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)azepan-2-one?
The canonical SMILES for 1-(1-ethyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)azepan-2-one is CC[N+]1=C(N2CCCCCC2=O)CCCCC1.
What is the InChIKey of 1-(1-ethyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)azepan-2-one?
The InChIKey is LKWLREZICFHQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N2O/c1-2-15-11-7-3-5-9-13(15)16-12-8-4-6-10-14(16)17/h2-12H2,1H3/q+1.
What are the key properties of 1-(1-ethyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)azepan-2-one?
1-(1-ethyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)azepan-2-one has a molecular weight of 237.37 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)azepan-2-one is sourced from PubChem (CID 10914296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).