(2S,4S,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-1-ium-4-ol

C16H30NO2+ — CID 7319650

IUPAC(2S,4S,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-1-ium-4-ol
SMILESC[C@@H]1C[NH+](C)[C@@H](C)C[C@]1(O)/C=C/C1(O)CCCCC1
InChIInChI=1S/C16H29NO2/c1-13-12-17(3)14(2)11-16(13,19)10-9-15(18)7-5-4-6-8-15/h9-10,13-14,18-19H,4-8,11-12H2,1-3H3/p+1/b10-9+/t13-,14+,16-/m1/s1
InChIKeyHAKHECCJGGYZQK-JCYOYESHSA-O
MW268.42 g/mol
LogP0.91
Rot. Bonds2

About (2S,4S,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-1-ium-4-ol

(2S,4S,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-1-ium-4-ol (PubChem CID 7319650) has the molecular formula C16H30NO2+ and a molecular weight of 268.42 g/mol. Its IUPAC name is (2S,4S,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-1-ium-4-ol.

Molecular Properties

Compound Name(2S,4S,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-1-ium-4-ol
PubChem CID7319650
Molecular FormulaC16H30NO2+
Molecular Weight268.42 g/mol
Exact Mass268.23
IUPAC Name(2S,4S,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-1-ium-4-ol
SMILESC[C@@H]1C[NH+](C)[C@@H](C)C[C@]1(O)/C=C/C1(O)CCCCC1
InChIInChI=1S/C16H29NO2/c1-13-12-17(3)14(2)11-16(13,19)10-9-15(18)7-5-4-6-8-15/h9-10,13-14,18-19H,4-8,11-12H2,1-3H3/p+1/b10-9+/t13-,14+,16-/m1/s1
InChIKeyHAKHECCJGGYZQK-JCYOYESHSA-O
XLogP0.91
TPSA44.90 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.42
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,4S,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-1-ium-4-ol with MolForge

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Related Compounds

4-[(1E)-2-(hydroxycyclohexyl)vinyl]-1,2,5-trimethylpiperidin-4-ol
CID 5294085
1-((1E)-3-piperidylprop-1-enyl)cyclohexan-1-ol, chloride
CID 24207210
1-(3-Piperidin-1-ium-1-ylprop-1-enyl)cyclohexan-1-ol
CID 721237
1-[(E)-3-piperidin-1-ium-1-ylprop-1-enyl]cyclohexan-1-ol
CID 721239
4-[2-(1-Hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-4-ol
CID 4916504
4-[2-(1-Hydroxycyclohexyl)ethenyl]-1,1,2,5-tetramethylpiperidin-1-ium-4-ol
CID 4917178
4-hydroxy-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,1,2,5-tetramethylpiperidinium
CID 5294148
(2S,4R,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,1,2,5-tetramethylpiperidin-1-ium-4-ol
CID 7305159
(2R,4S,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-1-ium-4-ol
CID 7319648
(2R,4S,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-4-ol
CID 7319649
(2S,4S,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-4-ol
CID 7319651
(2R,4R,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-1-ium-4-ol
CID 7319652

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-1-ium-4-ol?
The IUPAC name of (2S,4S,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-1-ium-4-ol (CID 7319650) is (2S,4S,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-1-ium-4-ol.
What is the SMILES notation for (2S,4S,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-1-ium-4-ol?
The canonical SMILES for (2S,4S,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-1-ium-4-ol is C[C@@H]1C[NH+](C)[C@@H](C)C[C@]1(O)/C=C/C1(O)CCCCC1.
What is the InChIKey of (2S,4S,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-1-ium-4-ol?
The InChIKey is HAKHECCJGGYZQK-JCYOYESHSA-O. The full InChI is InChI=1S/C16H29NO2/c1-13-12-17(3)14(2)11-16(13,19)10-9-15(18)7-5-4-6-8-15/h9-10,13-14,18-19H,4-8,11-12H2,1-3H3/p+1/b10-9+/t13-,14+,16-/m1/s1.
What are the key properties of (2S,4S,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-1-ium-4-ol?
(2S,4S,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-1-ium-4-ol has a molecular weight of 268.42 g/mol, XLogP of 0.91, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-1-ium-4-ol is sourced from PubChem (CID 7319650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).