butyl-dimethyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]azanium

C18H36NO2+ — CID 22435804

IUPACbutyl-dimethyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]azanium
SMILESCCCC[N+](C)(C)CC(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C18H36NO2/c1-7-8-11-19(5,6)13-18(20)21-17-12-15(4)9-10-16(17)14(2)3/h14-17H,7-13H2,1-6H3/q+1
InChIKeyXZHNPSLHNNKCFR-UHFFFAOYSA-N
MW298.49 g/mol
LogP3.87
Rot. Bonds7

About butyl-dimethyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]azanium

butyl-dimethyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]azanium (PubChem CID 22435804) has the molecular formula C18H36NO2+ and a molecular weight of 298.49 g/mol. Its IUPAC name is butyl-dimethyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]azanium.

Molecular Properties

Compound Namebutyl-dimethyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]azanium
PubChem CID22435804
Molecular FormulaC18H36NO2+
Molecular Weight298.49 g/mol
Exact Mass298.27
IUPAC Namebutyl-dimethyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]azanium
SMILESCCCC[N+](C)(C)CC(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C18H36NO2/c1-7-8-11-19(5,6)13-18(20)21-17-12-15(4)9-10-16(17)14(2)3/h14-17H,7-13H2,1-6H3/q+1
InChIKeyXZHNPSLHNNKCFR-UHFFFAOYSA-N
XLogP3.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.49
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-(dimethylamino)ethyl-dimethyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]azanium
CID 58592313
2-[4-[2-[dimethyl-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl-dimethyl-[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium
CID 99844863
trimethyl-[2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium
CID 45048327
trimethyl-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium;hydrochloride
CID 11403605
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate
CID 39870900
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] decanoate
CID 12738088
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
CID 172731984
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-hydroxybutanoate
CID 134294532
(5-methyl-2-propan-2-ylcyclohexyl) 5-hydroxyhexanoate
CID 155667718

Frequently Asked Questions

What is the IUPAC name of butyl-dimethyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]azanium?
The IUPAC name of butyl-dimethyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]azanium (CID 22435804) is butyl-dimethyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]azanium.
What is the SMILES notation for butyl-dimethyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]azanium?
The canonical SMILES for butyl-dimethyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]azanium is CCCC[N+](C)(C)CC(=O)OC1CC(C)CCC1C(C)C.
What is the InChIKey of butyl-dimethyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]azanium?
The InChIKey is XZHNPSLHNNKCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36NO2/c1-7-8-11-19(5,6)13-18(20)21-17-12-15(4)9-10-16(17)14(2)3/h14-17H,7-13H2,1-6H3/q+1.
What are the key properties of butyl-dimethyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]azanium?
butyl-dimethyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]azanium has a molecular weight of 298.49 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-dimethyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]azanium is sourced from PubChem (CID 22435804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).