2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol chloride

C10H20ClNO — CID 89439437

IUPAC2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol chloride
SMILESC=CC[N+]1(CCO)CCCCC1.[Cl-]
InChIInChI=1S/C10H20NO.ClH/c1-2-6-11(9-10-12)7-4-3-5-8-11;/h2,12H,1,3-10H2;1H/q+1;/p-1
InChIKeyYOIBHBQNMWVRHW-UHFFFAOYSA-M
MW205.73 g/mol
LogP-1.83
Rot. Bonds4

About 2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol chloride

2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol chloride (PubChem CID 89439437) has the molecular formula C10H20ClNO and a molecular weight of 205.73 g/mol. Its IUPAC name is 2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol chloride.

Molecular Properties

Compound Name2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol chloride
PubChem CID89439437
Molecular FormulaC10H20ClNO
Molecular Weight205.73 g/mol
Exact Mass205.12
IUPAC Name2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol chloride
SMILESC=CC[N+]1(CCO)CCCCC1.[Cl-]
InChIInChI=1S/C10H20NO.ClH/c1-2-6-11(9-10-12)7-4-3-5-8-11;/h2,12H,1,3-10H2;1H/q+1;/p-1
InChIKeyYOIBHBQNMWVRHW-UHFFFAOYSA-M
XLogP-1.83
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.73
LogP ≤ 5-1.83
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol chloride?
The IUPAC name of 2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol chloride (CID 89439437) is 2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol chloride.
What is the SMILES notation for 2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol chloride?
The canonical SMILES for 2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol chloride is C=CC[N+]1(CCO)CCCCC1.[Cl-].
What is the InChIKey of 2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol chloride?
The InChIKey is YOIBHBQNMWVRHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20NO.ClH/c1-2-6-11(9-10-12)7-4-3-5-8-11;/h2,12H,1,3-10H2;1H/q+1;/p-1.
What are the key properties of 2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol chloride?
2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol chloride has a molecular weight of 205.73 g/mol, XLogP of -1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol chloride is sourced from PubChem (CID 89439437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).