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

C18H36NO2+ — CID 2473363

IUPAC(2R)-1-[(2S)-2-methylpiperidin-1-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
SMILESC[C@H]1C[C@H](OC[C@H](O)C[NH+]2CCCC[C@@H]2C)CC(C)(C)C1
InChIInChI=1S/C18H35NO2/c1-14-9-17(11-18(3,4)10-14)21-13-16(20)12-19-8-6-5-7-15(19)2/h14-17,20H,5-13H2,1-4H3/p+1/t14-,15-,16+,17-/m0/s1
InChIKeyLCFNNCZGMKGIEF-NXOAAHMSSA-O
MW298.49 g/mol
LogP2.04
Rot. Bonds5

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

(2R)-1-[(2S)-2-methylpiperidin-1-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol (PubChem CID 2473363) has the molecular formula C18H36NO2+ and a molecular weight of 298.49 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-methylpiperidin-1-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-methylpiperidin-1-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
PubChem CID2473363
Molecular FormulaC18H36NO2+
Molecular Weight298.49 g/mol
Exact Mass298.27
IUPAC Name(2R)-1-[(2S)-2-methylpiperidin-1-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
SMILESC[C@H]1C[C@H](OC[C@H](O)C[NH+]2CCCC[C@@H]2C)CC(C)(C)C1
InChIInChI=1S/C18H35NO2/c1-14-9-17(11-18(3,4)10-14)21-13-16(20)12-19-8-6-5-7-15(19)2/h14-17,20H,5-13H2,1-4H3/p+1/t14-,15-,16+,17-/m0/s1
InChIKeyLCFNNCZGMKGIEF-NXOAAHMSSA-O
XLogP2.04
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.49
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-methylpiperidin-1-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
The IUPAC name of (2R)-1-[(2S)-2-methylpiperidin-1-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol (CID 2473363) is (2R)-1-[(2S)-2-methylpiperidin-1-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol.
What is the SMILES notation for (2R)-1-[(2S)-2-methylpiperidin-1-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
The canonical SMILES for (2R)-1-[(2S)-2-methylpiperidin-1-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol is C[C@H]1C[C@H](OC[C@H](O)C[NH+]2CCCC[C@@H]2C)CC(C)(C)C1.
What is the InChIKey of (2R)-1-[(2S)-2-methylpiperidin-1-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
The InChIKey is LCFNNCZGMKGIEF-NXOAAHMSSA-O. The full InChI is InChI=1S/C18H35NO2/c1-14-9-17(11-18(3,4)10-14)21-13-16(20)12-19-8-6-5-7-15(19)2/h14-17,20H,5-13H2,1-4H3/p+1/t14-,15-,16+,17-/m0/s1.
What are the key properties of (2R)-1-[(2S)-2-methylpiperidin-1-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol?
(2R)-1-[(2S)-2-methylpiperidin-1-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol has a molecular weight of 298.49 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-methylpiperidin-1-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol is sourced from PubChem (CID 2473363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).