cyclopentyl-(1,1-dimethyl-2-propan-2-yl-2,3,6,7-tetrahydroazepin-1-ium-3-yl)methanone

C17H30NO+ — CID 91542909

IUPACcyclopentyl-(1,1-dimethyl-2-propan-2-yl-2,3,6,7-tetrahydroazepin-1-ium-3-yl)methanone
SMILESCC(C)C1C(C(=O)C2CCCC2)C=CCC[N+]1(C)C
InChIInChI=1S/C17H30NO/c1-13(2)16-15(11-7-8-12-18(16,3)4)17(19)14-9-5-6-10-14/h7,11,13-16H,5-6,8-10,12H2,1-4H3/q+1
InChIKeyQXRCRQMXKGEFTH-UHFFFAOYSA-N
MW264.43 g/mol
LogP3.42
Rot. Bonds3

About cyclopentyl-(1,1-dimethyl-2-propan-2-yl-2,3,6,7-tetrahydroazepin-1-ium-3-yl)methanone

cyclopentyl-(1,1-dimethyl-2-propan-2-yl-2,3,6,7-tetrahydroazepin-1-ium-3-yl)methanone (PubChem CID 91542909) has the molecular formula C17H30NO+ and a molecular weight of 264.43 g/mol. Its IUPAC name is cyclopentyl-(1,1-dimethyl-2-propan-2-yl-2,3,6,7-tetrahydroazepin-1-ium-3-yl)methanone.

Molecular Properties

Compound Namecyclopentyl-(1,1-dimethyl-2-propan-2-yl-2,3,6,7-tetrahydroazepin-1-ium-3-yl)methanone
PubChem CID91542909
Molecular FormulaC17H30NO+
Molecular Weight264.43 g/mol
Exact Mass264.23
IUPAC Namecyclopentyl-(1,1-dimethyl-2-propan-2-yl-2,3,6,7-tetrahydroazepin-1-ium-3-yl)methanone
SMILESCC(C)C1C(C(=O)C2CCCC2)C=CCC[N+]1(C)C
InChIInChI=1S/C17H30NO/c1-13(2)16-15(11-7-8-12-18(16,3)4)17(19)14-9-5-6-10-14/h7,11,13-16H,5-6,8-10,12H2,1-4H3/q+1
InChIKeyQXRCRQMXKGEFTH-UHFFFAOYSA-N
XLogP3.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.43
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze cyclopentyl-(1,1-dimethyl-2-propan-2-yl-2,3,6,7-tetrahydroazepin-1-ium-3-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(5E)-2-[(dimethylamino)methyl]-5-octylidenecyclopentan-1-one
CID 6369453
1-[(1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone
CID 134979913
(1R,2S,4R,5S)-2,8-dimethyl-4-propyl-8-azabicyclo[3.2.1]oct-6-en-3-one
CID 138967016
(5E)-2-[(dimethylamino)methyl]-5-nonylidenecyclopentan-1-one
CID 5467299
2-[2-(Cyclopenten-1-yl)-2-(dimethylamino)ethyl]cyclopentan-1-one
CID 53860797
(E,4S,5R,6R)-2,5,6-trimethyl-4-[methyl(propan-2-yl)amino]dec-8-en-3-one
CID 57682408
(15Z,18Z)-1-(dimethylamino)-6-[(9Z,12Z)-octadeca-9,12-dienyl]tetracosa-15,18-dien-3-one
CID 58069557
15-[(1R)-cyclopent-2-en-1-yl]-1-(dimethylamino)pentadecan-5-one
CID 58163574
[(E)-17-[(1R)-cyclopent-2-en-1-yl]-5-oxoheptadec-10-enyl]-trimethylazanium
CID 58163576
17-[(1R)-cyclopent-2-en-1-yl]-1-(dimethylamino)heptadecan-5-one
CID 58163580
(E)-17-[(1R)-cyclopent-2-en-1-yl]-1-(dimethylamino)heptadec-10-en-5-one
CID 58163586
[15-[(1R)-cyclopent-2-en-1-yl]-5-oxopentadecyl]-trimethylazanium
CID 58163595

Frequently Asked Questions

What is the IUPAC name of cyclopentyl-(1,1-dimethyl-2-propan-2-yl-2,3,6,7-tetrahydroazepin-1-ium-3-yl)methanone?
The IUPAC name of cyclopentyl-(1,1-dimethyl-2-propan-2-yl-2,3,6,7-tetrahydroazepin-1-ium-3-yl)methanone (CID 91542909) is cyclopentyl-(1,1-dimethyl-2-propan-2-yl-2,3,6,7-tetrahydroazepin-1-ium-3-yl)methanone.
What is the SMILES notation for cyclopentyl-(1,1-dimethyl-2-propan-2-yl-2,3,6,7-tetrahydroazepin-1-ium-3-yl)methanone?
The canonical SMILES for cyclopentyl-(1,1-dimethyl-2-propan-2-yl-2,3,6,7-tetrahydroazepin-1-ium-3-yl)methanone is CC(C)C1C(C(=O)C2CCCC2)C=CCC[N+]1(C)C.
What is the InChIKey of cyclopentyl-(1,1-dimethyl-2-propan-2-yl-2,3,6,7-tetrahydroazepin-1-ium-3-yl)methanone?
The InChIKey is QXRCRQMXKGEFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30NO/c1-13(2)16-15(11-7-8-12-18(16,3)4)17(19)14-9-5-6-10-14/h7,11,13-16H,5-6,8-10,12H2,1-4H3/q+1.
What are the key properties of cyclopentyl-(1,1-dimethyl-2-propan-2-yl-2,3,6,7-tetrahydroazepin-1-ium-3-yl)methanone?
cyclopentyl-(1,1-dimethyl-2-propan-2-yl-2,3,6,7-tetrahydroazepin-1-ium-3-yl)methanone has a molecular weight of 264.43 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-(1,1-dimethyl-2-propan-2-yl-2,3,6,7-tetrahydroazepin-1-ium-3-yl)methanone is sourced from PubChem (CID 91542909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).