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

C18H36NO3+ — CID 7690014

IUPAC(2S)-1-(4-ethylmorpholin-4-ium-4-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
SMILESCC[N+]1(C[C@H](O)CO[C@@H]2C[C@H](C)CC(C)(C)C2)CCOCC1
InChIInChI=1S/C18H36NO3/c1-5-19(6-8-21-9-7-19)13-16(20)14-22-17-10-15(2)11-18(3,4)12-17/h15-17,20H,5-14H2,1-4H3/q+1/t15-,16-,17+/m0/s1
InChIKeyLDHSDHWSXOQHLI-YESZJQIVSA-N
MW314.49 g/mol
LogP2.45
Rot. Bonds6

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

(2S)-1-(4-ethylmorpholin-4-ium-4-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol (PubChem CID 7690014) has the molecular formula C18H36NO3+ and a molecular weight of 314.49 g/mol. Its IUPAC name is (2S)-1-(4-ethylmorpholin-4-ium-4-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-ethylmorpholin-4-ium-4-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
PubChem CID7690014
Molecular FormulaC18H36NO3+
Molecular Weight314.49 g/mol
Exact Mass314.27
IUPAC Name(2S)-1-(4-ethylmorpholin-4-ium-4-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
SMILESCC[N+]1(C[C@H](O)CO[C@@H]2C[C@H](C)CC(C)(C)C2)CCOCC1
InChIInChI=1S/C18H36NO3/c1-5-19(6-8-21-9-7-19)13-16(20)14-22-17-10-15(2)11-18(3,4)12-17/h15-17,20H,5-14H2,1-4H3/q+1/t15-,16-,17+/m0/s1
InChIKeyLDHSDHWSXOQHLI-YESZJQIVSA-N
XLogP2.45
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.49
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

ethyl 2-[4-[(2S)-2-hydroxy-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropyl]morpholin-4-ium-4-yl]acetate
CID 26857231
(2R)-1-(4-methylmorpholin-4-ium-4-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7689979
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-(2,6-dimethylpiperidin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol
CID 3394883
ethyl 4-[(2S)-2-hydroxy-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazine-1-carboxylate
CID 7058801
(2R)-1-[(2S)-2-methylpiperidin-1-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 2473363
1-(oxolan-3-yl)-2-(3,3,5-trimethylcyclohexyl)oxyethanamine
CID 104748913
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
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7493494

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-ethylmorpholin-4-ium-4-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
The IUPAC name of (2S)-1-(4-ethylmorpholin-4-ium-4-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol (CID 7690014) is (2S)-1-(4-ethylmorpholin-4-ium-4-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol.
What is the SMILES notation for (2S)-1-(4-ethylmorpholin-4-ium-4-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
The canonical SMILES for (2S)-1-(4-ethylmorpholin-4-ium-4-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol is CC[N+]1(C[C@H](O)CO[C@@H]2C[C@H](C)CC(C)(C)C2)CCOCC1.
What is the InChIKey of (2S)-1-(4-ethylmorpholin-4-ium-4-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
The InChIKey is LDHSDHWSXOQHLI-YESZJQIVSA-N. The full InChI is InChI=1S/C18H36NO3/c1-5-19(6-8-21-9-7-19)13-16(20)14-22-17-10-15(2)11-18(3,4)12-17/h15-17,20H,5-14H2,1-4H3/q+1/t15-,16-,17+/m0/s1.
What are the key properties of (2S)-1-(4-ethylmorpholin-4-ium-4-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
(2S)-1-(4-ethylmorpholin-4-ium-4-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol has a molecular weight of 314.49 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-ethylmorpholin-4-ium-4-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol is sourced from PubChem (CID 7690014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).