1-[(3S)-1,3-dimethylpiperidin-1-ium-1-yl]prop-2-en-1-ol

C10H20NO+ — CID 156867604

IUPAC1-[(3S)-1,3-dimethylpiperidin-1-ium-1-yl]prop-2-en-1-ol
SMILESC=CC(O)[N+]1(C)CCC[C@H](C)C1
InChIInChI=1S/C10H20NO/c1-4-10(12)11(3)7-5-6-9(2)8-11/h4,9-10,12H,1,5-8H2,2-3H3/q+1/t9-,10?,11?/m0/s1
InChIKeyHGUBYVZWBGTOLG-WHXUTIOJSA-N
MW170.28 g/mol
LogP1.37
Rot. Bonds2

About 1-[(3S)-1,3-dimethylpiperidin-1-ium-1-yl]prop-2-en-1-ol

1-[(3S)-1,3-dimethylpiperidin-1-ium-1-yl]prop-2-en-1-ol (PubChem CID 156867604) has the molecular formula C10H20NO+ and a molecular weight of 170.28 g/mol. Its IUPAC name is 1-[(3S)-1,3-dimethylpiperidin-1-ium-1-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[(3S)-1,3-dimethylpiperidin-1-ium-1-yl]prop-2-en-1-ol
PubChem CID156867604
Molecular FormulaC10H20NO+
Molecular Weight170.28 g/mol
Exact Mass170.15
IUPAC Name1-[(3S)-1,3-dimethylpiperidin-1-ium-1-yl]prop-2-en-1-ol
SMILESC=CC(O)[N+]1(C)CCC[C@H](C)C1
InChIInChI=1S/C10H20NO/c1-4-10(12)11(3)7-5-6-9(2)8-11/h4,9-10,12H,1,5-8H2,2-3H3/q+1/t9-,10?,11?/m0/s1
InChIKeyHGUBYVZWBGTOLG-WHXUTIOJSA-N
XLogP1.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.37
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

(Z)-4-piperidin-1-ylbut-2-en-1-ol
CID 10997269
(2E)-4-(1-piperidinyl)-2-buten-1-ol
CID 13116359
4-Piperidin-1-ylbut-2-en-1-ol
CID 54195859
1-Piperidin-1-ylprop-2-en-1-ol
CID 66821434
1-(2,2,6,6-Tetramethylpiperidin-1-yl)prop-2-en-1-ol
CID 68128129
1-Piperidin-1-ylprop-2-en-1-ol;hydrochloride
CID 68145932
1-Piperidin-1-ylbut-2-en-1-ol
CID 69342629
1-(4-Propan-2-ylpiperidin-1-yl)prop-2-en-1-ol
CID 135134247
(E)-1-(4-methylpiperidin-1-yl)but-2-en-1-ol
CID 143122659
1-(Cyclohexylmethyl)piperidine;prop-2-en-1-ol
CID 143571269
1-(4-Methylpiperidin-1-yl)prop-2-en-1-ol
CID 143928892
1-(3-Methylpiperidin-1-yl)prop-2-en-1-ol
CID 166841023

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,3-dimethylpiperidin-1-ium-1-yl]prop-2-en-1-ol?
The IUPAC name of 1-[(3S)-1,3-dimethylpiperidin-1-ium-1-yl]prop-2-en-1-ol (CID 156867604) is 1-[(3S)-1,3-dimethylpiperidin-1-ium-1-yl]prop-2-en-1-ol.
What is the SMILES notation for 1-[(3S)-1,3-dimethylpiperidin-1-ium-1-yl]prop-2-en-1-ol?
The canonical SMILES for 1-[(3S)-1,3-dimethylpiperidin-1-ium-1-yl]prop-2-en-1-ol is C=CC(O)[N+]1(C)CCC[C@H](C)C1.
What is the InChIKey of 1-[(3S)-1,3-dimethylpiperidin-1-ium-1-yl]prop-2-en-1-ol?
The InChIKey is HGUBYVZWBGTOLG-WHXUTIOJSA-N. The full InChI is InChI=1S/C10H20NO/c1-4-10(12)11(3)7-5-6-9(2)8-11/h4,9-10,12H,1,5-8H2,2-3H3/q+1/t9-,10?,11?/m0/s1.
What are the key properties of 1-[(3S)-1,3-dimethylpiperidin-1-ium-1-yl]prop-2-en-1-ol?
1-[(3S)-1,3-dimethylpiperidin-1-ium-1-yl]prop-2-en-1-ol has a molecular weight of 170.28 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,3-dimethylpiperidin-1-ium-1-yl]prop-2-en-1-ol is sourced from PubChem (CID 156867604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).