2,6-bis(4-methoxyphenyl)-3-methyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol chloride

C28H30ClNO3 — CID 44658150

IUPAC2,6-bis(4-methoxyphenyl)-3-methyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol chloride
SMILESCOc1ccc(C2CC(O)(C#Cc3ccccc3)C(C)C(c3ccc(OC)cc3)[NH2+]2)cc1.[Cl-]
InChIInChI=1S/C28H29NO3.ClH/c1-20-27(23-11-15-25(32-3)16-12-23)29-26(22-9-13-24(31-2)14-10-22)19-28(20,30)18-17-21-7-5-4-6-8-21;/h4-16,20,26-27,29-30H,19H2,1-3H3;1H
InChIKeyZUTJQDQWJJVWPD-UHFFFAOYSA-N
MW464.01 g/mol
LogP0.88
Rot. Bonds4

About 2,6-bis(4-methoxyphenyl)-3-methyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol chloride

2,6-bis(4-methoxyphenyl)-3-methyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol chloride (PubChem CID 44658150) has the molecular formula C28H30ClNO3 and a molecular weight of 464.01 g/mol. Its IUPAC name is 2,6-bis(4-methoxyphenyl)-3-methyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol chloride.

Molecular Properties

Compound Name2,6-bis(4-methoxyphenyl)-3-methyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol chloride
PubChem CID44658150
Molecular FormulaC28H30ClNO3
Molecular Weight464.01 g/mol
Exact Mass463.19
IUPAC Name2,6-bis(4-methoxyphenyl)-3-methyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol chloride
SMILESCOc1ccc(C2CC(O)(C#Cc3ccccc3)C(C)C(c3ccc(OC)cc3)[NH2+]2)cc1.[Cl-]
InChIInChI=1S/C28H29NO3.ClH/c1-20-27(23-11-15-25(32-3)16-12-23)29-26(22-9-13-24(31-2)14-10-22)19-28(20,30)18-17-21-7-5-4-6-8-21;/h4-16,20,26-27,29-30H,19H2,1-3H3;1H
InChIKeyZUTJQDQWJJVWPD-UHFFFAOYSA-N
XLogP0.88
TPSA55.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,6S)-2,6-diphenyl-4-(2-phenylethynyl)-3-propan-2-ylpiperidin-1-ium-4-ol
CID 7392919
(2S,3S,4S,6R)-2,6-bis(4-methoxyphenyl)-3-methyl-4-propylpiperidin-1-ium-4-ol
CID 11877186
(2S,3R,4R,6S)-4-benzyl-3-methyl-2,6-diphenylpiperidin-1-ium-4-ol
CID 7281626
(2R,3S,4R,6S)-2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol
CID 41031072
2,6-bis(4-methoxyphenyl)-4-(2-phenylethynyl)-3-propylpiperidin-4-ol;hydrochloride
CID 52998404
(2S,3S,4S,6S)-3-methyl-2,6-diphenyl-4-propylpiperidin-1-ium-4-ol
CID 11870588
(2S,3R,4R,6S)-4-[(2-chlorophenyl)methyl]-3-methyl-2,6-diphenylpiperidin-1-ium-4-ol
CID 7364184
(1S,2S,4S,6R)-5,5,6-trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol
CID 6552056
4-benzyl-3-ethyl-2,6-diphenylpiperidin-1-ium-4-ol
CID 3897493
(2R,3S,4R,6S)-4-benzyl-3-ethyl-2,6-diphenylpiperidin-1-ium-4-ol
CID 7302678
(2S,3S,5R,6R)-4-benzyl-2,6-bis(4-methoxyphenyl)-3,5-dimethylpiperidin-4-ol
CID 7112352
(1S,2S,5R)-1-[2-(3-methoxyphenyl)ethynyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 10850785

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-methoxyphenyl)-3-methyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol chloride?
The IUPAC name of 2,6-bis(4-methoxyphenyl)-3-methyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol chloride (CID 44658150) is 2,6-bis(4-methoxyphenyl)-3-methyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol chloride.
What is the SMILES notation for 2,6-bis(4-methoxyphenyl)-3-methyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol chloride?
The canonical SMILES for 2,6-bis(4-methoxyphenyl)-3-methyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol chloride is COc1ccc(C2CC(O)(C#Cc3ccccc3)C(C)C(c3ccc(OC)cc3)[NH2+]2)cc1.[Cl-].
What is the InChIKey of 2,6-bis(4-methoxyphenyl)-3-methyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol chloride?
The InChIKey is ZUTJQDQWJJVWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO3.ClH/c1-20-27(23-11-15-25(32-3)16-12-23)29-26(22-9-13-24(31-2)14-10-22)19-28(20,30)18-17-21-7-5-4-6-8-21;/h4-16,20,26-27,29-30H,19H2,1-3H3;1H.
What are the key properties of 2,6-bis(4-methoxyphenyl)-3-methyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol chloride?
2,6-bis(4-methoxyphenyl)-3-methyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol chloride has a molecular weight of 464.01 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-methoxyphenyl)-3-methyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol chloride is sourced from PubChem (CID 44658150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).