trimethyl-[2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium

C15H30NO2+ — CID 45048327

IUPACtrimethyl-[2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium
SMILESCC1CCC(C(C)C)[C@@H](OC(=O)C[N+](C)(C)C)C1
InChIInChI=1S/C15H30NO2/c1-11(2)13-8-7-12(3)9-14(13)18-15(17)10-16(4,5)6/h11-14H,7-10H2,1-6H3/q+1/t12?,13?,14-/m0/s1
InChIKeyILQRAXINCJFNAQ-RUXDESIVSA-N
MW256.41 g/mol
LogP2.70
Rot. Bonds4

About trimethyl-[2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium

trimethyl-[2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium (PubChem CID 45048327) has the molecular formula C15H30NO2+ and a molecular weight of 256.41 g/mol. Its IUPAC name is trimethyl-[2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium
PubChem CID45048327
Molecular FormulaC15H30NO2+
Molecular Weight256.41 g/mol
Exact Mass256.23
IUPAC Nametrimethyl-[2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium
SMILESCC1CCC(C(C)C)[C@@H](OC(=O)C[N+](C)(C)C)C1
InChIInChI=1S/C15H30NO2/c1-11(2)13-8-7-12(3)9-14(13)18-15(17)10-16(4,5)6/h11-14H,7-10H2,1-6H3/q+1/t12?,13?,14-/m0/s1
InChIKeyILQRAXINCJFNAQ-RUXDESIVSA-N
XLogP2.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 52.70
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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Related Compounds

trimethyl-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium;hydrochloride
CID 11403605
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
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
butyl-dimethyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]azanium
CID 22435804
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
CID 172731984
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate
CID 39870900
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
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-aminoacetate;hydrochloride
CID 67305263
[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxyacetate
CID 175905801
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-hydroxybutanoate
CID 134294532

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium?
The IUPAC name of trimethyl-[2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium (CID 45048327) is trimethyl-[2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium.
What is the SMILES notation for trimethyl-[2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium?
The canonical SMILES for trimethyl-[2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium is CC1CCC(C(C)C)[C@@H](OC(=O)C[N+](C)(C)C)C1.
What is the InChIKey of trimethyl-[2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium?
The InChIKey is ILQRAXINCJFNAQ-RUXDESIVSA-N. The full InChI is InChI=1S/C15H30NO2/c1-11(2)13-8-7-12(3)9-14(13)18-15(17)10-16(4,5)6/h11-14H,7-10H2,1-6H3/q+1/t12?,13?,14-/m0/s1.
What are the key properties of trimethyl-[2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium?
trimethyl-[2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium has a molecular weight of 256.41 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium is sourced from PubChem (CID 45048327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).