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

C18H32NO+ — CID 90760428

IUPACcyclohexyl-(1,1-dimethyl-2-propan-2-yl-2,3,6,7-tetrahydroazepin-1-ium-3-yl)methanone
SMILESCC(C)C1C(C(=O)C2CCCCC2)C=CCC[N+]1(C)C
InChIInChI=1S/C18H32NO/c1-14(2)17-16(12-8-9-13-19(17,3)4)18(20)15-10-6-5-7-11-15/h8,12,14-17H,5-7,9-11,13H2,1-4H3/q+1
InChIKeyNYBFNQIPMGBASG-UHFFFAOYSA-N
MW278.46 g/mol
LogP3.81
Rot. Bonds3

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

cyclohexyl-(1,1-dimethyl-2-propan-2-yl-2,3,6,7-tetrahydroazepin-1-ium-3-yl)methanone (PubChem CID 90760428) has the molecular formula C18H32NO+ and a molecular weight of 278.46 g/mol. Its IUPAC name is cyclohexyl-(1,1-dimethyl-2-propan-2-yl-2,3,6,7-tetrahydroazepin-1-ium-3-yl)methanone.

Molecular Properties

Compound Namecyclohexyl-(1,1-dimethyl-2-propan-2-yl-2,3,6,7-tetrahydroazepin-1-ium-3-yl)methanone
PubChem CID90760428
Molecular FormulaC18H32NO+
Molecular Weight278.46 g/mol
Exact Mass278.25
IUPAC Namecyclohexyl-(1,1-dimethyl-2-propan-2-yl-2,3,6,7-tetrahydroazepin-1-ium-3-yl)methanone
SMILESCC(C)C1C(C(=O)C2CCCCC2)C=CCC[N+]1(C)C
InChIInChI=1S/C18H32NO/c1-14(2)17-16(12-8-9-13-19(17,3)4)18(20)15-10-6-5-7-11-15/h8,12,14-17H,5-7,9-11,13H2,1-4H3/q+1
InChIKeyNYBFNQIPMGBASG-UHFFFAOYSA-N
XLogP3.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 53.81
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 cyclohexyl-(1,1-dimethyl-2-propan-2-yl-2,3,6,7-tetrahydroazepin-1-ium-3-yl)methanone with MolForge

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Related Compounds

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CID 25261104
Trimethyl-(2-octadec-9-enoyl-4-oxohenicos-12-enyl)azanium
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1,2-Dilinoleoyl-3-dimethylaminopropane
CID 87059499
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
trimethyl-[(Z)-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]azanium
CID 24948808
19-[(Dimethylamino)methyl]octatriaconta-9,29-diene-18,21-dione
CID 53799909
(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

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-(1,1-dimethyl-2-propan-2-yl-2,3,6,7-tetrahydroazepin-1-ium-3-yl)methanone?
The IUPAC name of cyclohexyl-(1,1-dimethyl-2-propan-2-yl-2,3,6,7-tetrahydroazepin-1-ium-3-yl)methanone (CID 90760428) is cyclohexyl-(1,1-dimethyl-2-propan-2-yl-2,3,6,7-tetrahydroazepin-1-ium-3-yl)methanone.
What is the SMILES notation for cyclohexyl-(1,1-dimethyl-2-propan-2-yl-2,3,6,7-tetrahydroazepin-1-ium-3-yl)methanone?
The canonical SMILES for cyclohexyl-(1,1-dimethyl-2-propan-2-yl-2,3,6,7-tetrahydroazepin-1-ium-3-yl)methanone is CC(C)C1C(C(=O)C2CCCCC2)C=CCC[N+]1(C)C.
What is the InChIKey of cyclohexyl-(1,1-dimethyl-2-propan-2-yl-2,3,6,7-tetrahydroazepin-1-ium-3-yl)methanone?
The InChIKey is NYBFNQIPMGBASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32NO/c1-14(2)17-16(12-8-9-13-19(17,3)4)18(20)15-10-6-5-7-11-15/h8,12,14-17H,5-7,9-11,13H2,1-4H3/q+1.
What are the key properties of cyclohexyl-(1,1-dimethyl-2-propan-2-yl-2,3,6,7-tetrahydroazepin-1-ium-3-yl)methanone?
cyclohexyl-(1,1-dimethyl-2-propan-2-yl-2,3,6,7-tetrahydroazepin-1-ium-3-yl)methanone has a molecular weight of 278.46 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-(1,1-dimethyl-2-propan-2-yl-2,3,6,7-tetrahydroazepin-1-ium-3-yl)methanone is sourced from PubChem (CID 90760428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).