(2S,4S,5S)-2,5-dimethyl-1,1-bis(prop-2-enyl)piperidin-1-ium-4-ol

C13H24NO+ — CID 1393166

IUPAC(2S,4S,5S)-2,5-dimethyl-1,1-bis(prop-2-enyl)piperidin-1-ium-4-ol
SMILESC=CC[N+]1(CC=C)C[C@H](C)[C@@H](O)C[C@@H]1C
InChIInChI=1S/C13H24NO/c1-5-7-14(8-6-2)10-11(3)13(15)9-12(14)4/h5-6,11-13,15H,1-2,7-10H2,3-4H3/q+1/t11-,12-,13-/m0/s1
InChIKeyHXYOEAIXJQKOJY-AVGNSLFASA-N
MW210.34 g/mol
LogP1.96
Rot. Bonds4

About (2S,4S,5S)-2,5-dimethyl-1,1-bis(prop-2-enyl)piperidin-1-ium-4-ol

(2S,4S,5S)-2,5-dimethyl-1,1-bis(prop-2-enyl)piperidin-1-ium-4-ol (PubChem CID 1393166) has the molecular formula C13H24NO+ and a molecular weight of 210.34 g/mol. Its IUPAC name is (2S,4S,5S)-2,5-dimethyl-1,1-bis(prop-2-enyl)piperidin-1-ium-4-ol.

Molecular Properties

Compound Name(2S,4S,5S)-2,5-dimethyl-1,1-bis(prop-2-enyl)piperidin-1-ium-4-ol
PubChem CID1393166
Molecular FormulaC13H24NO+
Molecular Weight210.34 g/mol
Exact Mass210.19
IUPAC Name(2S,4S,5S)-2,5-dimethyl-1,1-bis(prop-2-enyl)piperidin-1-ium-4-ol
SMILESC=CC[N+]1(CC=C)C[C@H](C)[C@@H](O)C[C@@H]1C
InChIInChI=1S/C13H24NO/c1-5-7-14(8-6-2)10-11(3)13(15)9-12(14)4/h5-6,11-13,15H,1-2,7-10H2,3-4H3/q+1/t11-,12-,13-/m0/s1
InChIKeyHXYOEAIXJQKOJY-AVGNSLFASA-N
XLogP1.96
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,2S)-2-methylcyclopropan-1-ol
CID 13410812
(2R,6R)-2,6-dimethyl-1,1-bis(prop-2-enyl)piperidin-1-ium
CID 122482659
(1R,3R,4R,6R)-4,6-dimethylcyclohexane-1,3-diol
CID 131177200
CID 156717927
CID 156717927
(1R,3S,4R,6S)-4-methylbicyclo[4.1.0]heptan-3-ol
CID 23268682
2-ethenyl-4-methylcyclopentan-1-ol
CID 142139319
2-ethenylcyclopropan-1-ol
CID 54500145
N-buta-1,3-dien-2-yl-2,3-dimethylcyclobutan-1-amine
CID 155306452
3-methyl-2-prop-2-enylcyclohexan-1-ol
CID 71440529
4,5-dimethylcyclohexane-1,2-diol
CID 13429582
2-ethenyl-5-methylcyclohexan-1-ol
CID 58534305
2,5-dimethylcyclohexan-1-ol;propane
CID 142087287

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-2,5-dimethyl-1,1-bis(prop-2-enyl)piperidin-1-ium-4-ol?
The IUPAC name of (2S,4S,5S)-2,5-dimethyl-1,1-bis(prop-2-enyl)piperidin-1-ium-4-ol (CID 1393166) is (2S,4S,5S)-2,5-dimethyl-1,1-bis(prop-2-enyl)piperidin-1-ium-4-ol.
What is the SMILES notation for (2S,4S,5S)-2,5-dimethyl-1,1-bis(prop-2-enyl)piperidin-1-ium-4-ol?
The canonical SMILES for (2S,4S,5S)-2,5-dimethyl-1,1-bis(prop-2-enyl)piperidin-1-ium-4-ol is C=CC[N+]1(CC=C)C[C@H](C)[C@@H](O)C[C@@H]1C.
What is the InChIKey of (2S,4S,5S)-2,5-dimethyl-1,1-bis(prop-2-enyl)piperidin-1-ium-4-ol?
The InChIKey is HXYOEAIXJQKOJY-AVGNSLFASA-N. The full InChI is InChI=1S/C13H24NO/c1-5-7-14(8-6-2)10-11(3)13(15)9-12(14)4/h5-6,11-13,15H,1-2,7-10H2,3-4H3/q+1/t11-,12-,13-/m0/s1.
What are the key properties of (2S,4S,5S)-2,5-dimethyl-1,1-bis(prop-2-enyl)piperidin-1-ium-4-ol?
(2S,4S,5S)-2,5-dimethyl-1,1-bis(prop-2-enyl)piperidin-1-ium-4-ol has a molecular weight of 210.34 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-2,5-dimethyl-1,1-bis(prop-2-enyl)piperidin-1-ium-4-ol is sourced from PubChem (CID 1393166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).