(2R,3S,4R,6S)-3-ethyl-4-(2-methylprop-2-enyl)-2,6-diphenylpiperidin-1-ium-4-ol

C23H30NO+ — CID 7232625

IUPAC(2R,3S,4R,6S)-3-ethyl-4-(2-methylprop-2-enyl)-2,6-diphenylpiperidin-1-ium-4-ol
SMILESC=C(C)C[C@@]1(O)C[C@@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)[C@@H]1CC
InChIInChI=1S/C23H29NO/c1-4-20-22(19-13-9-6-10-14-19)24-21(18-11-7-5-8-12-18)16-23(20,25)15-17(2)3/h5-14,20-22,24-25H,2,4,15-16H2,1,3H3/p+1/t20-,21-,22-,23+/m0/s1
InChIKeySBRJFDJPIAPOCA-CWBXHPNXSA-O
MW336.50 g/mol
LogP4.16
Rot. Bonds5

About (2R,3S,4R,6S)-3-ethyl-4-(2-methylprop-2-enyl)-2,6-diphenylpiperidin-1-ium-4-ol

(2R,3S,4R,6S)-3-ethyl-4-(2-methylprop-2-enyl)-2,6-diphenylpiperidin-1-ium-4-ol (PubChem CID 7232625) has the molecular formula C23H30NO+ and a molecular weight of 336.50 g/mol. Its IUPAC name is (2R,3S,4R,6S)-3-ethyl-4-(2-methylprop-2-enyl)-2,6-diphenylpiperidin-1-ium-4-ol.

Molecular Properties

Compound Name(2R,3S,4R,6S)-3-ethyl-4-(2-methylprop-2-enyl)-2,6-diphenylpiperidin-1-ium-4-ol
PubChem CID7232625
Molecular FormulaC23H30NO+
Molecular Weight336.50 g/mol
Exact Mass336.23
IUPAC Name(2R,3S,4R,6S)-3-ethyl-4-(2-methylprop-2-enyl)-2,6-diphenylpiperidin-1-ium-4-ol
SMILESC=C(C)C[C@@]1(O)C[C@@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)[C@@H]1CC
InChIInChI=1S/C23H29NO/c1-4-20-22(19-13-9-6-10-14-19)24-21(18-11-7-5-8-12-18)16-23(20,25)15-17(2)3/h5-14,20-22,24-25H,2,4,15-16H2,1,3H3/p+1/t20-,21-,22-,23+/m0/s1
InChIKeySBRJFDJPIAPOCA-CWBXHPNXSA-O
XLogP4.16
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 54.16
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,3S,4R,6S)-3-ethyl-4-(2-methylprop-2-enyl)-2,6-diphenylpiperidin-1-ium-4-ol?
The IUPAC name of (2R,3S,4R,6S)-3-ethyl-4-(2-methylprop-2-enyl)-2,6-diphenylpiperidin-1-ium-4-ol (CID 7232625) is (2R,3S,4R,6S)-3-ethyl-4-(2-methylprop-2-enyl)-2,6-diphenylpiperidin-1-ium-4-ol.
What is the SMILES notation for (2R,3S,4R,6S)-3-ethyl-4-(2-methylprop-2-enyl)-2,6-diphenylpiperidin-1-ium-4-ol?
The canonical SMILES for (2R,3S,4R,6S)-3-ethyl-4-(2-methylprop-2-enyl)-2,6-diphenylpiperidin-1-ium-4-ol is C=C(C)C[C@@]1(O)C[C@@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)[C@@H]1CC.
What is the InChIKey of (2R,3S,4R,6S)-3-ethyl-4-(2-methylprop-2-enyl)-2,6-diphenylpiperidin-1-ium-4-ol?
The InChIKey is SBRJFDJPIAPOCA-CWBXHPNXSA-O. The full InChI is InChI=1S/C23H29NO/c1-4-20-22(19-13-9-6-10-14-19)24-21(18-11-7-5-8-12-18)16-23(20,25)15-17(2)3/h5-14,20-22,24-25H,2,4,15-16H2,1,3H3/p+1/t20-,21-,22-,23+/m0/s1.
What are the key properties of (2R,3S,4R,6S)-3-ethyl-4-(2-methylprop-2-enyl)-2,6-diphenylpiperidin-1-ium-4-ol?
(2R,3S,4R,6S)-3-ethyl-4-(2-methylprop-2-enyl)-2,6-diphenylpiperidin-1-ium-4-ol has a molecular weight of 336.50 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,6S)-3-ethyl-4-(2-methylprop-2-enyl)-2,6-diphenylpiperidin-1-ium-4-ol is sourced from PubChem (CID 7232625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).