(2R,3R,4S,6R)-3-methyl-2,6-bis(4-methylphenyl)-4-prop-2-enylpiperidin-1-ium-4-ol

C23H30NO+ — CID 7480088

IUPAC(2R,3R,4S,6R)-3-methyl-2,6-bis(4-methylphenyl)-4-prop-2-enylpiperidin-1-ium-4-ol
SMILESC=CC[C@]1(O)C[C@H](c2ccc(C)cc2)[NH2+][C@@H](c2ccc(C)cc2)[C@H]1C
InChIInChI=1S/C23H29NO/c1-5-14-23(25)15-21(19-10-6-16(2)7-11-19)24-22(18(23)4)20-12-8-17(3)9-13-20/h5-13,18,21-22,24-25H,1,14-15H2,2-4H3/p+1/t18-,21-,22-,23+/m1/s1
InChIKeyWVYVXHXBWSTQOR-HWHRFOGPSA-O
MW336.50 g/mol
LogP4.00
Rot. Bonds4

About (2R,3R,4S,6R)-3-methyl-2,6-bis(4-methylphenyl)-4-prop-2-enylpiperidin-1-ium-4-ol

(2R,3R,4S,6R)-3-methyl-2,6-bis(4-methylphenyl)-4-prop-2-enylpiperidin-1-ium-4-ol (PubChem CID 7480088) has the molecular formula C23H30NO+ and a molecular weight of 336.50 g/mol. Its IUPAC name is (2R,3R,4S,6R)-3-methyl-2,6-bis(4-methylphenyl)-4-prop-2-enylpiperidin-1-ium-4-ol.

Molecular Properties

Compound Name(2R,3R,4S,6R)-3-methyl-2,6-bis(4-methylphenyl)-4-prop-2-enylpiperidin-1-ium-4-ol
PubChem CID7480088
Molecular FormulaC23H30NO+
Molecular Weight336.50 g/mol
Exact Mass336.23
IUPAC Name(2R,3R,4S,6R)-3-methyl-2,6-bis(4-methylphenyl)-4-prop-2-enylpiperidin-1-ium-4-ol
SMILESC=CC[C@]1(O)C[C@H](c2ccc(C)cc2)[NH2+][C@@H](c2ccc(C)cc2)[C@H]1C
InChIInChI=1S/C23H29NO/c1-5-14-23(25)15-21(19-10-6-16(2)7-11-19)24-22(18(23)4)20-12-8-17(3)9-13-20/h5-13,18,21-22,24-25H,1,14-15H2,2-4H3/p+1/t18-,21-,22-,23+/m1/s1
InChIKeyWVYVXHXBWSTQOR-HWHRFOGPSA-O
XLogP4.00
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 54.00
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,4S,6R)-3-methyl-2,6-bis(4-methylphenyl)-4-prop-2-enylpiperidin-1-ium-4-ol?
The IUPAC name of (2R,3R,4S,6R)-3-methyl-2,6-bis(4-methylphenyl)-4-prop-2-enylpiperidin-1-ium-4-ol (CID 7480088) is (2R,3R,4S,6R)-3-methyl-2,6-bis(4-methylphenyl)-4-prop-2-enylpiperidin-1-ium-4-ol.
What is the SMILES notation for (2R,3R,4S,6R)-3-methyl-2,6-bis(4-methylphenyl)-4-prop-2-enylpiperidin-1-ium-4-ol?
The canonical SMILES for (2R,3R,4S,6R)-3-methyl-2,6-bis(4-methylphenyl)-4-prop-2-enylpiperidin-1-ium-4-ol is C=CC[C@]1(O)C[C@H](c2ccc(C)cc2)[NH2+][C@@H](c2ccc(C)cc2)[C@H]1C.
What is the InChIKey of (2R,3R,4S,6R)-3-methyl-2,6-bis(4-methylphenyl)-4-prop-2-enylpiperidin-1-ium-4-ol?
The InChIKey is WVYVXHXBWSTQOR-HWHRFOGPSA-O. The full InChI is InChI=1S/C23H29NO/c1-5-14-23(25)15-21(19-10-6-16(2)7-11-19)24-22(18(23)4)20-12-8-17(3)9-13-20/h5-13,18,21-22,24-25H,1,14-15H2,2-4H3/p+1/t18-,21-,22-,23+/m1/s1.
What are the key properties of (2R,3R,4S,6R)-3-methyl-2,6-bis(4-methylphenyl)-4-prop-2-enylpiperidin-1-ium-4-ol?
(2R,3R,4S,6R)-3-methyl-2,6-bis(4-methylphenyl)-4-prop-2-enylpiperidin-1-ium-4-ol has a molecular weight of 336.50 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,6R)-3-methyl-2,6-bis(4-methylphenyl)-4-prop-2-enylpiperidin-1-ium-4-ol is sourced from PubChem (CID 7480088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).