(2R)-1-(4-methylmorpholin-4-ium-4-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol

C17H34NO3+ — CID 7689979

IUPAC(2R)-1-(4-methylmorpholin-4-ium-4-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
SMILESC[C@@H]1C[C@H](OC[C@H](O)C[N+]2(C)CCOCC2)CC(C)(C)C1
InChIInChI=1S/C17H34NO3/c1-14-9-16(11-17(2,3)10-14)21-13-15(19)12-18(4)5-7-20-8-6-18/h14-16,19H,5-13H2,1-4H3/q+1/t14-,15-,16+/m1/s1
InChIKeyFDQUJFFWDKRYJR-OAGGEKHMSA-N
MW300.46 g/mol
LogP2.06
Rot. Bonds5

About (2R)-1-(4-methylmorpholin-4-ium-4-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol

(2R)-1-(4-methylmorpholin-4-ium-4-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol (PubChem CID 7689979) has the molecular formula C17H34NO3+ and a molecular weight of 300.46 g/mol. Its IUPAC name is (2R)-1-(4-methylmorpholin-4-ium-4-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-(4-methylmorpholin-4-ium-4-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
PubChem CID7689979
Molecular FormulaC17H34NO3+
Molecular Weight300.46 g/mol
Exact Mass300.25
IUPAC Name(2R)-1-(4-methylmorpholin-4-ium-4-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
SMILESC[C@@H]1C[C@H](OC[C@H](O)C[N+]2(C)CCOCC2)CC(C)(C)C1
InChIInChI=1S/C17H34NO3/c1-14-9-16(11-17(2,3)10-14)21-13-15(19)12-18(4)5-7-20-8-6-18/h14-16,19H,5-13H2,1-4H3/q+1/t14-,15-,16+/m1/s1
InChIKeyFDQUJFFWDKRYJR-OAGGEKHMSA-N
XLogP2.06
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.46
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-1-(4-methylmorpholin-4-ium-4-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-(4-ethylmorpholin-4-ium-4-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7690014
ethyl 2-[4-[(2S)-2-hydroxy-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropyl]morpholin-4-ium-4-yl]acetate
CID 26857231
methyl 4-[[4-[(2R)-2-hydroxy-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropyl]morpholin-4-ium-4-yl]methyl]benzoate
CID 7721942
1-amino-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol
CID 2770887
(2R)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 124794765
1-(oxolan-3-yl)-2-(3,3,5-trimethylcyclohexyl)oxyethanamine
CID 104748913
1-(2,6-dimethylpiperidin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol
CID 3394883
1,3-bis(4-methylmorpholin-4-ium-4-yl)propan-2-ol diiodide
CID 46785787
(2R)-1-[(2S)-2-methylpiperidin-1-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 2473363
2-methyl-3-(3,3,5-trimethylcyclohexyl)oxypropanethioamide
CID 43368861
(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7493647
ethyl 4-[(2S)-2-hydroxy-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazine-1-carboxylate
CID 7058801

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-methylmorpholin-4-ium-4-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
The IUPAC name of (2R)-1-(4-methylmorpholin-4-ium-4-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol (CID 7689979) is (2R)-1-(4-methylmorpholin-4-ium-4-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol.
What is the SMILES notation for (2R)-1-(4-methylmorpholin-4-ium-4-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
The canonical SMILES for (2R)-1-(4-methylmorpholin-4-ium-4-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol is C[C@@H]1C[C@H](OC[C@H](O)C[N+]2(C)CCOCC2)CC(C)(C)C1.
What is the InChIKey of (2R)-1-(4-methylmorpholin-4-ium-4-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
The InChIKey is FDQUJFFWDKRYJR-OAGGEKHMSA-N. The full InChI is InChI=1S/C17H34NO3/c1-14-9-16(11-17(2,3)10-14)21-13-15(19)12-18(4)5-7-20-8-6-18/h14-16,19H,5-13H2,1-4H3/q+1/t14-,15-,16+/m1/s1.
What are the key properties of (2R)-1-(4-methylmorpholin-4-ium-4-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
(2R)-1-(4-methylmorpholin-4-ium-4-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol has a molecular weight of 300.46 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-methylmorpholin-4-ium-4-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol is sourced from PubChem (CID 7689979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).