1-[2-hydroxy-3-(1-methylpiperidin-1-ium-1-yl)propoxy]-N-methylpyridin-1-ium-3-carboximidoyl chloride

C16H26ClN3O2+2 — CID 87474656

IUPAC1-[2-hydroxy-3-(1-methylpiperidin-1-ium-1-yl)propoxy]-N-methylpyridin-1-ium-3-carboximidoyl chloride
SMILESC/N=C(\Cl)c1ccc[n+](OCC(O)C[N+]2(C)CCCCC2)c1
InChIInChI=1S/C16H26ClN3O2/c1-18-16(17)14-7-6-8-19(11-14)22-13-15(21)12-20(2)9-4-3-5-10-20/h6-8,11,15,21H,3-5,9-10,12-13H2,1-2H3/q+2/b18-16-
InChIKeyRQSMUTJDKFXWFE-VLGSPTGOSA-N
MW327.86 g/mol
LogP1.01
Rot. Bonds6

About 1-[2-hydroxy-3-(1-methylpiperidin-1-ium-1-yl)propoxy]-N-methylpyridin-1-ium-3-carboximidoyl chloride

1-[2-hydroxy-3-(1-methylpiperidin-1-ium-1-yl)propoxy]-N-methylpyridin-1-ium-3-carboximidoyl chloride (PubChem CID 87474656) has the molecular formula C16H26ClN3O2+2 and a molecular weight of 327.86 g/mol. Its IUPAC name is 1-[2-hydroxy-3-(1-methylpiperidin-1-ium-1-yl)propoxy]-N-methylpyridin-1-ium-3-carboximidoyl chloride.

Molecular Properties

Compound Name1-[2-hydroxy-3-(1-methylpiperidin-1-ium-1-yl)propoxy]-N-methylpyridin-1-ium-3-carboximidoyl chloride
PubChem CID87474656
Molecular FormulaC16H26ClN3O2+2
Molecular Weight327.86 g/mol
Exact Mass327.17
IUPAC Name1-[2-hydroxy-3-(1-methylpiperidin-1-ium-1-yl)propoxy]-N-methylpyridin-1-ium-3-carboximidoyl chloride
SMILESC/N=C(\Cl)c1ccc[n+](OCC(O)C[N+]2(C)CCCCC2)c1
InChIInChI=1S/C16H26ClN3O2/c1-18-16(17)14-7-6-8-19(11-14)22-13-15(21)12-20(2)9-4-3-5-10-20/h6-8,11,15,21H,3-5,9-10,12-13H2,1-2H3/q+2/b18-16-
InChIKeyRQSMUTJDKFXWFE-VLGSPTGOSA-N
XLogP1.01
TPSA45.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-(1-methylpiperidin-1-ium-1-yl)propoxy]-N-methylpyridin-1-ium-3-carboximidoyl chloride?
The IUPAC name of 1-[2-hydroxy-3-(1-methylpiperidin-1-ium-1-yl)propoxy]-N-methylpyridin-1-ium-3-carboximidoyl chloride (CID 87474656) is 1-[2-hydroxy-3-(1-methylpiperidin-1-ium-1-yl)propoxy]-N-methylpyridin-1-ium-3-carboximidoyl chloride.
What is the SMILES notation for 1-[2-hydroxy-3-(1-methylpiperidin-1-ium-1-yl)propoxy]-N-methylpyridin-1-ium-3-carboximidoyl chloride?
The canonical SMILES for 1-[2-hydroxy-3-(1-methylpiperidin-1-ium-1-yl)propoxy]-N-methylpyridin-1-ium-3-carboximidoyl chloride is C/N=C(\Cl)c1ccc[n+](OCC(O)C[N+]2(C)CCCCC2)c1.
What is the InChIKey of 1-[2-hydroxy-3-(1-methylpiperidin-1-ium-1-yl)propoxy]-N-methylpyridin-1-ium-3-carboximidoyl chloride?
The InChIKey is RQSMUTJDKFXWFE-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H26ClN3O2/c1-18-16(17)14-7-6-8-19(11-14)22-13-15(21)12-20(2)9-4-3-5-10-20/h6-8,11,15,21H,3-5,9-10,12-13H2,1-2H3/q+2/b18-16-.
What are the key properties of 1-[2-hydroxy-3-(1-methylpiperidin-1-ium-1-yl)propoxy]-N-methylpyridin-1-ium-3-carboximidoyl chloride?
1-[2-hydroxy-3-(1-methylpiperidin-1-ium-1-yl)propoxy]-N-methylpyridin-1-ium-3-carboximidoyl chloride has a molecular weight of 327.86 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-(1-methylpiperidin-1-ium-1-yl)propoxy]-N-methylpyridin-1-ium-3-carboximidoyl chloride is sourced from PubChem (CID 87474656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).