(2R,3R,4R,6S)-3-ethyl-2,6-diphenyl-4-prop-2-enylpiperidin-1-ium-4-ol

C22H28NO+ — CID 7112219

IUPAC(2R,3R,4R,6S)-3-ethyl-2,6-diphenyl-4-prop-2-enylpiperidin-1-ium-4-ol
SMILESC=CC[C@@]1(O)C[C@@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)[C@H]1CC
InChIInChI=1S/C22H27NO/c1-3-15-22(24)16-20(17-11-7-5-8-12-17)23-21(19(22)4-2)18-13-9-6-10-14-18/h3,5-14,19-21,23-24H,1,4,15-16H2,2H3/p+1/t19-,20+,21+,22-/m1/s1
InChIKeyCSTHTSWEEQLRRV-CLAROIROSA-O
MW322.47 g/mol
LogP3.77
Rot. Bonds5

About (2R,3R,4R,6S)-3-ethyl-2,6-diphenyl-4-prop-2-enylpiperidin-1-ium-4-ol

(2R,3R,4R,6S)-3-ethyl-2,6-diphenyl-4-prop-2-enylpiperidin-1-ium-4-ol (PubChem CID 7112219) has the molecular formula C22H28NO+ and a molecular weight of 322.47 g/mol. Its IUPAC name is (2R,3R,4R,6S)-3-ethyl-2,6-diphenyl-4-prop-2-enylpiperidin-1-ium-4-ol.

Molecular Properties

Compound Name(2R,3R,4R,6S)-3-ethyl-2,6-diphenyl-4-prop-2-enylpiperidin-1-ium-4-ol
PubChem CID7112219
Molecular FormulaC22H28NO+
Molecular Weight322.47 g/mol
Exact Mass322.22
IUPAC Name(2R,3R,4R,6S)-3-ethyl-2,6-diphenyl-4-prop-2-enylpiperidin-1-ium-4-ol
SMILESC=CC[C@@]1(O)C[C@@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)[C@H]1CC
InChIInChI=1S/C22H27NO/c1-3-15-22(24)16-20(17-11-7-5-8-12-17)23-21(19(22)4-2)18-13-9-6-10-14-18/h3,5-14,19-21,23-24H,1,4,15-16H2,2H3/p+1/t19-,20+,21+,22-/m1/s1
InChIKeyCSTHTSWEEQLRRV-CLAROIROSA-O
XLogP3.77
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,6S)-3-ethyl-2,6-diphenyl-4-prop-2-enylpiperidin-1-ium-4-ol?
The IUPAC name of (2R,3R,4R,6S)-3-ethyl-2,6-diphenyl-4-prop-2-enylpiperidin-1-ium-4-ol (CID 7112219) is (2R,3R,4R,6S)-3-ethyl-2,6-diphenyl-4-prop-2-enylpiperidin-1-ium-4-ol.
What is the SMILES notation for (2R,3R,4R,6S)-3-ethyl-2,6-diphenyl-4-prop-2-enylpiperidin-1-ium-4-ol?
The canonical SMILES for (2R,3R,4R,6S)-3-ethyl-2,6-diphenyl-4-prop-2-enylpiperidin-1-ium-4-ol is C=CC[C@@]1(O)C[C@@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)[C@H]1CC.
What is the InChIKey of (2R,3R,4R,6S)-3-ethyl-2,6-diphenyl-4-prop-2-enylpiperidin-1-ium-4-ol?
The InChIKey is CSTHTSWEEQLRRV-CLAROIROSA-O. The full InChI is InChI=1S/C22H27NO/c1-3-15-22(24)16-20(17-11-7-5-8-12-17)23-21(19(22)4-2)18-13-9-6-10-14-18/h3,5-14,19-21,23-24H,1,4,15-16H2,2H3/p+1/t19-,20+,21+,22-/m1/s1.
What are the key properties of (2R,3R,4R,6S)-3-ethyl-2,6-diphenyl-4-prop-2-enylpiperidin-1-ium-4-ol?
(2R,3R,4R,6S)-3-ethyl-2,6-diphenyl-4-prop-2-enylpiperidin-1-ium-4-ol has a molecular weight of 322.47 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,6S)-3-ethyl-2,6-diphenyl-4-prop-2-enylpiperidin-1-ium-4-ol is sourced from PubChem (CID 7112219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).