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

C10H20BrNO — CID 89440843

IUPAC2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol bromide
SMILESC=CC[N+]1(CCO)CCCCC1.[Br-]
InChIInChI=1S/C10H20NO.BrH/c1-2-6-11(9-10-12)7-4-3-5-8-11;/h2,12H,1,3-10H2;1H/q+1;/p-1
InChIKeyRZCFUVPQMZKRRC-UHFFFAOYSA-M
MW250.18 g/mol
LogP-1.83
Rot. Bonds4

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

2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol bromide (PubChem CID 89440843) has the molecular formula C10H20BrNO and a molecular weight of 250.18 g/mol. Its IUPAC name is 2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol bromide.

Molecular Properties

Compound Name2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol bromide
PubChem CID89440843
Molecular FormulaC10H20BrNO
Molecular Weight250.18 g/mol
Exact Mass249.07
IUPAC Name2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol bromide
SMILESC=CC[N+]1(CCO)CCCCC1.[Br-]
InChIInChI=1S/C10H20NO.BrH/c1-2-6-11(9-10-12)7-4-3-5-8-11;/h2,12H,1,3-10H2;1H/q+1;/p-1
InChIKeyRZCFUVPQMZKRRC-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 ≤ 500250.18
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 bromide?
The IUPAC name of 2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol bromide (CID 89440843) is 2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol bromide.
What is the SMILES notation for 2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol bromide?
The canonical SMILES for 2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol bromide is C=CC[N+]1(CCO)CCCCC1.[Br-].
What is the InChIKey of 2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol bromide?
The InChIKey is RZCFUVPQMZKRRC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20NO.BrH/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 bromide?
2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol bromide has a molecular weight of 250.18 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 bromide is sourced from PubChem (CID 89440843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).