(2R,4S,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-1-ium-4-ol

C18H26NO+ — CID 7068889

IUPAC(2R,4S,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-1-ium-4-ol
SMILESC#CC(C)(C)[NH+]1C[C@@H](C)[C@](O)(c2ccccc2)C[C@H]1C
InChIInChI=1S/C18H25NO/c1-6-17(4,5)19-13-14(2)18(20,12-15(19)3)16-10-8-7-9-11-16/h1,7-11,14-15,20H,12-13H2,2-5H3/p+1/t14-,15-,18+/m1/s1
InChIKeyIAAKUFFGGFOSEZ-RKVPGOIHSA-O
MW272.41 g/mol
LogP1.60
Rot. Bonds2

About (2R,4S,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-1-ium-4-ol

(2R,4S,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-1-ium-4-ol (PubChem CID 7068889) has the molecular formula C18H26NO+ and a molecular weight of 272.41 g/mol. Its IUPAC name is (2R,4S,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-1-ium-4-ol.

Molecular Properties

Compound Name(2R,4S,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-1-ium-4-ol
PubChem CID7068889
Molecular FormulaC18H26NO+
Molecular Weight272.41 g/mol
Exact Mass272.20
IUPAC Name(2R,4S,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-1-ium-4-ol
SMILESC#CC(C)(C)[NH+]1C[C@@H](C)[C@](O)(c2ccccc2)C[C@H]1C
InChIInChI=1S/C18H25NO/c1-6-17(4,5)19-13-14(2)18(20,12-15(19)3)16-10-8-7-9-11-16/h1,7-11,14-15,20H,12-13H2,2-5H3/p+1/t14-,15-,18+/m1/s1
InChIKeyIAAKUFFGGFOSEZ-RKVPGOIHSA-O
XLogP1.60
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2R,4S,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-1-ium-4-ol with MolForge

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Related Compounds

(2R,4S,5S)-2,5-dimethyl-4-phenyl-1-propan-2-ylpiperidin-1-ium-4-ol
CID 7208630
(2R,4S,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-4-ol
CID 7068890
(2S,4R,5S)-2,5-dimethyl-1-(2-methylpropyl)-4-phenylpiperidin-1-ium-4-ol
CID 6983209
2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-4-ol;hydrobromide
CID 2838445
(1R,2S,5R)-2,5-dimethyl-1-phenylcyclohexan-1-ol
CID 124672757
(2S,4R,5S)-2,5-dimethyl-4-phenylpiperidin-4-ol
CID 100815418
trans-(1S,2R)-2,4,4-trimethyl-1-phenylcyclopentan-1-ol
CID 124681224
cis-(1R,2R)-2-methyl-1-phenylcyclopentan-1-ol
CID 12611391
(2R,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)piperidin-1-ium-4-one
CID 7648012
(2R,4S,5S)-1-ethyl-2,5-dimethyl-4-phenylpiperidin-4-ol
CID 7079870
1-(3-fluorophenyl)-2-methylcyclopropan-1-ol
CID 79333941
(1S,2S,4R,5S)-2,5-diphenylbicyclo[2.2.1]heptane-2,5-diol
CID 124803011

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-1-ium-4-ol?
The IUPAC name of (2R,4S,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-1-ium-4-ol (CID 7068889) is (2R,4S,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-1-ium-4-ol.
What is the SMILES notation for (2R,4S,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-1-ium-4-ol?
The canonical SMILES for (2R,4S,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-1-ium-4-ol is C#CC(C)(C)[NH+]1C[C@@H](C)[C@](O)(c2ccccc2)C[C@H]1C.
What is the InChIKey of (2R,4S,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-1-ium-4-ol?
The InChIKey is IAAKUFFGGFOSEZ-RKVPGOIHSA-O. The full InChI is InChI=1S/C18H25NO/c1-6-17(4,5)19-13-14(2)18(20,12-15(19)3)16-10-8-7-9-11-16/h1,7-11,14-15,20H,12-13H2,2-5H3/p+1/t14-,15-,18+/m1/s1.
What are the key properties of (2R,4S,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-1-ium-4-ol?
(2R,4S,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-1-ium-4-ol has a molecular weight of 272.41 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2,5-dimethyl-1-(2-methylbut-3-yn-2-yl)-4-phenylpiperidin-1-ium-4-ol is sourced from PubChem (CID 7068889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).