(2S,3S,4R,6S)-2,6-diphenyl-3-propan-2-yl-4-propylpiperidin-1-ium-4-ol

C23H32NO+ — CID 11876586

IUPAC(2S,3S,4R,6S)-2,6-diphenyl-3-propan-2-yl-4-propylpiperidin-1-ium-4-ol
SMILESCCC[C@@]1(O)C[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@@H]1C(C)C
InChIInChI=1S/C23H31NO/c1-4-15-23(25)16-20(18-11-7-5-8-12-18)24-22(21(23)17(2)3)19-13-9-6-10-14-19/h5-14,17,20-22,24-25H,4,15-16H2,1-3H3/p+1/t20-,21-,22+,23+/m0/s1
InChIKeyVKZWRJPZKYCXEQ-MYDTUXCISA-O
MW338.52 g/mol
LogP4.24
Rot. Bonds5

About (2S,3S,4R,6S)-2,6-diphenyl-3-propan-2-yl-4-propylpiperidin-1-ium-4-ol

(2S,3S,4R,6S)-2,6-diphenyl-3-propan-2-yl-4-propylpiperidin-1-ium-4-ol (PubChem CID 11876586) has the molecular formula C23H32NO+ and a molecular weight of 338.52 g/mol. Its IUPAC name is (2S,3S,4R,6S)-2,6-diphenyl-3-propan-2-yl-4-propylpiperidin-1-ium-4-ol.

Molecular Properties

Compound Name(2S,3S,4R,6S)-2,6-diphenyl-3-propan-2-yl-4-propylpiperidin-1-ium-4-ol
PubChem CID11876586
Molecular FormulaC23H32NO+
Molecular Weight338.52 g/mol
Exact Mass338.25
IUPAC Name(2S,3S,4R,6S)-2,6-diphenyl-3-propan-2-yl-4-propylpiperidin-1-ium-4-ol
SMILESCCC[C@@]1(O)C[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@@H]1C(C)C
InChIInChI=1S/C23H31NO/c1-4-15-23(25)16-20(18-11-7-5-8-12-18)24-22(21(23)17(2)3)19-13-9-6-10-14-19/h5-14,17,20-22,24-25H,4,15-16H2,1-3H3/p+1/t20-,21-,22+,23+/m0/s1
InChIKeyVKZWRJPZKYCXEQ-MYDTUXCISA-O
XLogP4.24
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,6S)-2,6-diphenyl-3-propan-2-yl-4-propylpiperidin-1-ium-4-ol?
The IUPAC name of (2S,3S,4R,6S)-2,6-diphenyl-3-propan-2-yl-4-propylpiperidin-1-ium-4-ol (CID 11876586) is (2S,3S,4R,6S)-2,6-diphenyl-3-propan-2-yl-4-propylpiperidin-1-ium-4-ol.
What is the SMILES notation for (2S,3S,4R,6S)-2,6-diphenyl-3-propan-2-yl-4-propylpiperidin-1-ium-4-ol?
The canonical SMILES for (2S,3S,4R,6S)-2,6-diphenyl-3-propan-2-yl-4-propylpiperidin-1-ium-4-ol is CCC[C@@]1(O)C[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@@H]1C(C)C.
What is the InChIKey of (2S,3S,4R,6S)-2,6-diphenyl-3-propan-2-yl-4-propylpiperidin-1-ium-4-ol?
The InChIKey is VKZWRJPZKYCXEQ-MYDTUXCISA-O. The full InChI is InChI=1S/C23H31NO/c1-4-15-23(25)16-20(18-11-7-5-8-12-18)24-22(21(23)17(2)3)19-13-9-6-10-14-19/h5-14,17,20-22,24-25H,4,15-16H2,1-3H3/p+1/t20-,21-,22+,23+/m0/s1.
What are the key properties of (2S,3S,4R,6S)-2,6-diphenyl-3-propan-2-yl-4-propylpiperidin-1-ium-4-ol?
(2S,3S,4R,6S)-2,6-diphenyl-3-propan-2-yl-4-propylpiperidin-1-ium-4-ol has a molecular weight of 338.52 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,6S)-2,6-diphenyl-3-propan-2-yl-4-propylpiperidin-1-ium-4-ol is sourced from PubChem (CID 11876586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).