but-2-ynyl-dimethyl-(2-oxocyclohexyl)azanium

C12H20NO+ — CID 13153048

IUPACbut-2-ynyl-dimethyl-(2-oxocyclohexyl)azanium
SMILESCC#CC[N+](C)(C)C1CCCCC1=O
InChIInChI=1S/C12H20NO/c1-4-5-10-13(2,3)11-8-6-7-9-12(11)14/h11H,6-10H2,1-3H3/q+1
InChIKeySROVVUOUQLXZAV-UHFFFAOYSA-N
MW194.30 g/mol
LogP1.60
Rot. Bonds2

About but-2-ynyl-dimethyl-(2-oxocyclohexyl)azanium

but-2-ynyl-dimethyl-(2-oxocyclohexyl)azanium (PubChem CID 13153048) has the molecular formula C12H20NO+ and a molecular weight of 194.30 g/mol. Its IUPAC name is but-2-ynyl-dimethyl-(2-oxocyclohexyl)azanium.

Molecular Properties

Compound Namebut-2-ynyl-dimethyl-(2-oxocyclohexyl)azanium
PubChem CID13153048
Molecular FormulaC12H20NO+
Molecular Weight194.30 g/mol
Exact Mass194.15
IUPAC Namebut-2-ynyl-dimethyl-(2-oxocyclohexyl)azanium
SMILESCC#CC[N+](C)(C)C1CCCCC1=O
InChIInChI=1S/C12H20NO/c1-4-5-10-13(2,3)11-8-6-7-9-12(11)14/h11H,6-10H2,1-3H3/q+1
InChIKeySROVVUOUQLXZAV-UHFFFAOYSA-N
XLogP1.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(Dimethylamino)cyclohexan-1-one
CID 138887
2-(Piperidin-1-yl)cyclohexan-1-one
CID 100139
2-(Diethylamino)cyclohexan-1-one
CID 13085448
2-(Azepan-1-yl)cyclohexan-1-one
CID 43794484
1-(1-Methylpiperidin-2-yl)ethanone
CID 262594
2-(Pyrrolidin-1-yl)cyclohexanone
CID 12649075
1-[(2R)-1-methylpiperidin-2-yl]ethanone
CID 53958375
N-2-ethylhexanoylpiperidine
CID 129727946
2-Piperidinocyclohexan-1-one hydrochloride
CID 3014571
2-[Methyl(2,2,2-trifluoroethyl)amino]cyclohexan-1-one
CID 60891590
2-[Ethyl(2,2,2-trifluoroethyl)amino]cyclohexan-1-one
CID 61605417
2-[Propyl(2,2,2-trifluoroethyl)amino]cyclohexan-1-one
CID 61605433

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl-dimethyl-(2-oxocyclohexyl)azanium?
The IUPAC name of but-2-ynyl-dimethyl-(2-oxocyclohexyl)azanium (CID 13153048) is but-2-ynyl-dimethyl-(2-oxocyclohexyl)azanium.
What is the SMILES notation for but-2-ynyl-dimethyl-(2-oxocyclohexyl)azanium?
The canonical SMILES for but-2-ynyl-dimethyl-(2-oxocyclohexyl)azanium is CC#CC[N+](C)(C)C1CCCCC1=O.
What is the InChIKey of but-2-ynyl-dimethyl-(2-oxocyclohexyl)azanium?
The InChIKey is SROVVUOUQLXZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20NO/c1-4-5-10-13(2,3)11-8-6-7-9-12(11)14/h11H,6-10H2,1-3H3/q+1.
What are the key properties of but-2-ynyl-dimethyl-(2-oxocyclohexyl)azanium?
but-2-ynyl-dimethyl-(2-oxocyclohexyl)azanium has a molecular weight of 194.30 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl-dimethyl-(2-oxocyclohexyl)azanium is sourced from PubChem (CID 13153048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).