1-(1-butyl-2H-pyridin-1-ium-1-yl)ethanol chloride

C11H20ClNO — CID 70543389

IUPAC1-(1-butyl-2H-pyridin-1-ium-1-yl)ethanol chloride
SMILESCCCC[N+]1(C(C)O)C=CC=CC1.[Cl-]
InChIInChI=1S/C11H20NO.ClH/c1-3-4-8-12(11(2)13)9-6-5-7-10-12;/h5-7,9,11,13H,3-4,8,10H2,1-2H3;1H/q+1;/p-1
InChIKeyXWRRGOFXYKOVLR-UHFFFAOYSA-M
MW217.74 g/mol
LogP-0.97
Rot. Bonds4

About 1-(1-butyl-2H-pyridin-1-ium-1-yl)ethanol chloride

1-(1-butyl-2H-pyridin-1-ium-1-yl)ethanol chloride (PubChem CID 70543389) has the molecular formula C11H20ClNO and a molecular weight of 217.74 g/mol. Its IUPAC name is 1-(1-butyl-2H-pyridin-1-ium-1-yl)ethanol chloride.

Molecular Properties

Compound Name1-(1-butyl-2H-pyridin-1-ium-1-yl)ethanol chloride
PubChem CID70543389
Molecular FormulaC11H20ClNO
Molecular Weight217.74 g/mol
Exact Mass217.12
IUPAC Name1-(1-butyl-2H-pyridin-1-ium-1-yl)ethanol chloride
SMILESCCCC[N+]1(C(C)O)C=CC=CC1.[Cl-]
InChIInChI=1S/C11H20NO.ClH/c1-3-4-8-12(11(2)13)9-6-5-7-10-12;/h5-7,9,11,13H,3-4,8,10H2,1-2H3;1H/q+1;/p-1
InChIKeyXWRRGOFXYKOVLR-UHFFFAOYSA-M
XLogP-0.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.74
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-butyl-2H-pyridin-1-ium-1-yl)ethanol chloride?
The IUPAC name of 1-(1-butyl-2H-pyridin-1-ium-1-yl)ethanol chloride (CID 70543389) is 1-(1-butyl-2H-pyridin-1-ium-1-yl)ethanol chloride.
What is the SMILES notation for 1-(1-butyl-2H-pyridin-1-ium-1-yl)ethanol chloride?
The canonical SMILES for 1-(1-butyl-2H-pyridin-1-ium-1-yl)ethanol chloride is CCCC[N+]1(C(C)O)C=CC=CC1.[Cl-].
What is the InChIKey of 1-(1-butyl-2H-pyridin-1-ium-1-yl)ethanol chloride?
The InChIKey is XWRRGOFXYKOVLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H20NO.ClH/c1-3-4-8-12(11(2)13)9-6-5-7-10-12;/h5-7,9,11,13H,3-4,8,10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(1-butyl-2H-pyridin-1-ium-1-yl)ethanol chloride?
1-(1-butyl-2H-pyridin-1-ium-1-yl)ethanol chloride has a molecular weight of 217.74 g/mol, XLogP of -0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butyl-2H-pyridin-1-ium-1-yl)ethanol chloride is sourced from PubChem (CID 70543389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).