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

C15H31ClNO2+ — CID 11403605

IUPACtrimethyl-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium;hydrochloride
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C[N+](C)(C)C.Cl
InChIInChI=1S/C15H30NO2.ClH/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;1H/q+1;/t12-,13+,14-;/m1./s1
InChIKeyKWZXWPDGKZYNGM-FPFZOWOXSA-N
MW292.87 g/mol
LogP3.12
Rot. Bonds4

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

trimethyl-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium;hydrochloride (PubChem CID 11403605) has the molecular formula C15H31ClNO2+ and a molecular weight of 292.87 g/mol. Its IUPAC name is trimethyl-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium;hydrochloride.

Molecular Properties

Compound Nametrimethyl-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium;hydrochloride
PubChem CID11403605
Molecular FormulaC15H31ClNO2+
Molecular Weight292.87 g/mol
Exact Mass292.20
IUPAC Nametrimethyl-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium;hydrochloride
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C[N+](C)(C)C.Cl
InChIInChI=1S/C15H30NO2.ClH/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;1H/q+1;/t12-,13+,14-;/m1./s1
InChIKeyKWZXWPDGKZYNGM-FPFZOWOXSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.87
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trimethyl-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trimethyl-[2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium
CID 45048327
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
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-aminoacetate;hydrochloride
CID 67305263
[(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
[(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-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium;hydrochloride?
The IUPAC name of trimethyl-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium;hydrochloride (CID 11403605) is trimethyl-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium;hydrochloride.
What is the SMILES notation for trimethyl-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium;hydrochloride?
The canonical SMILES for trimethyl-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium;hydrochloride is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C[N+](C)(C)C.Cl.
What is the InChIKey of trimethyl-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium;hydrochloride?
The InChIKey is KWZXWPDGKZYNGM-FPFZOWOXSA-N. The full InChI is InChI=1S/C15H30NO2.ClH/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;1H/q+1;/t12-,13+,14-;/m1./s1.
What are the key properties of trimethyl-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium;hydrochloride?
trimethyl-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium;hydrochloride has a molecular weight of 292.87 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium;hydrochloride is sourced from PubChem (CID 11403605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).