5-chloro-2-(3-methoxypropyl)-1-oxido-4-propan-2-ylpyridin-1-ium

C12H18ClNO2 — CID 59509260

IUPAC5-chloro-2-(3-methoxypropyl)-1-oxido-4-propan-2-ylpyridin-1-ium
SMILESCOCCCc1cc(C(C)C)c(Cl)c[n+]1[O-]
InChIInChI=1S/C12H18ClNO2/c1-9(2)11-7-10(5-4-6-16-3)14(15)8-12(11)13/h7-9H,4-6H2,1-3H3
InChIKeyGFAYYRRATKIMII-UHFFFAOYSA-N
MW243.73 g/mol
LogP2.68
Rot. Bonds5

About 5-chloro-2-(3-methoxypropyl)-1-oxido-4-propan-2-ylpyridin-1-ium

5-chloro-2-(3-methoxypropyl)-1-oxido-4-propan-2-ylpyridin-1-ium (PubChem CID 59509260) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is 5-chloro-2-(3-methoxypropyl)-1-oxido-4-propan-2-ylpyridin-1-ium.

Molecular Properties

Compound Name5-chloro-2-(3-methoxypropyl)-1-oxido-4-propan-2-ylpyridin-1-ium
PubChem CID59509260
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name5-chloro-2-(3-methoxypropyl)-1-oxido-4-propan-2-ylpyridin-1-ium
SMILESCOCCCc1cc(C(C)C)c(Cl)c[n+]1[O-]
InChIInChI=1S/C12H18ClNO2/c1-9(2)11-7-10(5-4-6-16-3)14(15)8-12(11)13/h7-9H,4-6H2,1-3H3
InChIKeyGFAYYRRATKIMII-UHFFFAOYSA-N
XLogP2.68
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-methoxypropyl)-1-oxido-4-propan-2-ylpyridin-1-ium?
The IUPAC name of 5-chloro-2-(3-methoxypropyl)-1-oxido-4-propan-2-ylpyridin-1-ium (CID 59509260) is 5-chloro-2-(3-methoxypropyl)-1-oxido-4-propan-2-ylpyridin-1-ium.
What is the SMILES notation for 5-chloro-2-(3-methoxypropyl)-1-oxido-4-propan-2-ylpyridin-1-ium?
The canonical SMILES for 5-chloro-2-(3-methoxypropyl)-1-oxido-4-propan-2-ylpyridin-1-ium is COCCCc1cc(C(C)C)c(Cl)c[n+]1[O-].
What is the InChIKey of 5-chloro-2-(3-methoxypropyl)-1-oxido-4-propan-2-ylpyridin-1-ium?
The InChIKey is GFAYYRRATKIMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2/c1-9(2)11-7-10(5-4-6-16-3)14(15)8-12(11)13/h7-9H,4-6H2,1-3H3.
What are the key properties of 5-chloro-2-(3-methoxypropyl)-1-oxido-4-propan-2-ylpyridin-1-ium?
5-chloro-2-(3-methoxypropyl)-1-oxido-4-propan-2-ylpyridin-1-ium has a molecular weight of 243.73 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-methoxypropyl)-1-oxido-4-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 59509260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).