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

C17H32NO2+ — CID 7320316

IUPAC(2S,4S,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,1,2,5-tetramethylpiperidin-1-ium-4-ol
SMILESC[C@@H]1C[N+](C)(C)[C@@H](C)C[C@]1(O)/C=C/C1(O)CCCCC1
InChIInChI=1S/C17H32NO2/c1-14-13-18(3,4)15(2)12-17(14,20)11-10-16(19)8-6-5-7-9-16/h10-11,14-15,19-20H,5-9,12-13H2,1-4H3/q+1/b11-10+/t14-,15+,17-/m1/s1
InChIKeySEWNTSZJYCRBLN-XQNFUTKTSA-N
MW282.45 g/mol
LogP2.47
Rot. Bonds2

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

(2S,4S,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,1,2,5-tetramethylpiperidin-1-ium-4-ol (PubChem CID 7320316) has the molecular formula C17H32NO2+ and a molecular weight of 282.45 g/mol. Its IUPAC name is (2S,4S,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,1,2,5-tetramethylpiperidin-1-ium-4-ol.

Molecular Properties

Compound Name(2S,4S,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,1,2,5-tetramethylpiperidin-1-ium-4-ol
PubChem CID7320316
Molecular FormulaC17H32NO2+
Molecular Weight282.45 g/mol
Exact Mass282.24
IUPAC Name(2S,4S,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,1,2,5-tetramethylpiperidin-1-ium-4-ol
SMILESC[C@@H]1C[N+](C)(C)[C@@H](C)C[C@]1(O)/C=C/C1(O)CCCCC1
InChIInChI=1S/C17H32NO2/c1-14-13-18(3,4)15(2)12-17(14,20)11-10-16(19)8-6-5-7-9-16/h10-11,14-15,19-20H,5-9,12-13H2,1-4H3/q+1/b11-10+/t14-,15+,17-/m1/s1
InChIKeySEWNTSZJYCRBLN-XQNFUTKTSA-N
XLogP2.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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

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Related Compounds

4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,1,2,5-tetramethylpiperidin-1-ium-4-ol
CID 5294148
(2R,4R,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-4-ol
CID 7319653
(2R,4R,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-1-ium-4-ol
CID 7319652
1-[(E)-prop-1-enyl]cycloundecan-1-ol
CID 134894684
4-ethynyl-1,1,2,5-tetramethylpiperidin-1-ium-4-ol iodide
CID 21233726
1-[(E)-3-methylbut-1-enyl]cyclohexan-1-ol
CID 15445552
1-hydroxycyclooctane-1-carbaldehyde
CID 130025311
1-[(E)-3-chloroprop-1-enyl]cyclohexan-1-ol
CID 23339585
1-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexan-1-ol
CID 77114651
1,1-dimethylcyclobutane;1,1-dimethylcyclohexane;1,1-dimethylcyclopentane;1,1-dimethylcyclopropane;1,1,2-trimethylcyclopropane
CID 158329208
1-cyclohexyl-2-methylcyclohexan-1-ol
CID 43809284
1-[(E)-dodec-1-enyl]cyclohexan-1-ol
CID 14571858

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,1,2,5-tetramethylpiperidin-1-ium-4-ol?
The IUPAC name of (2S,4S,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,1,2,5-tetramethylpiperidin-1-ium-4-ol (CID 7320316) is (2S,4S,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,1,2,5-tetramethylpiperidin-1-ium-4-ol.
What is the SMILES notation for (2S,4S,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,1,2,5-tetramethylpiperidin-1-ium-4-ol?
The canonical SMILES for (2S,4S,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,1,2,5-tetramethylpiperidin-1-ium-4-ol is C[C@@H]1C[N+](C)(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]-1,1,2,5-tetramethylpiperidin-1-ium-4-ol?
The InChIKey is SEWNTSZJYCRBLN-XQNFUTKTSA-N. The full InChI is InChI=1S/C17H32NO2/c1-14-13-18(3,4)15(2)12-17(14,20)11-10-16(19)8-6-5-7-9-16/h10-11,14-15,19-20H,5-9,12-13H2,1-4H3/q+1/b11-10+/t14-,15+,17-/m1/s1.
What are the key properties of (2S,4S,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,1,2,5-tetramethylpiperidin-1-ium-4-ol?
(2S,4S,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,1,2,5-tetramethylpiperidin-1-ium-4-ol has a molecular weight of 282.45 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 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]-1,1,2,5-tetramethylpiperidin-1-ium-4-ol is sourced from PubChem (CID 7320316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).