1-methyl-4-(1-methylpyridin-1-ium-3-yl)piperazine chloride

C11H18ClN3 — CID 158913168

IUPAC1-methyl-4-(1-methylpyridin-1-ium-3-yl)piperazine chloride
SMILESCN1CCN(c2ccc[n+](C)c2)CC1.[Cl-]
InChIInChI=1S/C11H18N3.ClH/c1-12-6-8-14(9-7-12)11-4-3-5-13(2)10-11;/h3-5,10H,6-9H2,1-2H3;1H/q+1;/p-1
InChIKeyGAWSATOWIDACCX-UHFFFAOYSA-M
MW227.74 g/mol
LogP-2.73
Rot. Bonds1

About 1-methyl-4-(1-methylpyridin-1-ium-3-yl)piperazine chloride

1-methyl-4-(1-methylpyridin-1-ium-3-yl)piperazine chloride (PubChem CID 158913168) has the molecular formula C11H18ClN3 and a molecular weight of 227.74 g/mol. Its IUPAC name is 1-methyl-4-(1-methylpyridin-1-ium-3-yl)piperazine chloride.

Molecular Properties

Compound Name1-methyl-4-(1-methylpyridin-1-ium-3-yl)piperazine chloride
PubChem CID158913168
Molecular FormulaC11H18ClN3
Molecular Weight227.74 g/mol
Exact Mass227.12
IUPAC Name1-methyl-4-(1-methylpyridin-1-ium-3-yl)piperazine chloride
SMILESCN1CCN(c2ccc[n+](C)c2)CC1.[Cl-]
InChIInChI=1S/C11H18N3.ClH/c1-12-6-8-14(9-7-12)11-4-3-5-13(2)10-11;/h3-5,10H,6-9H2,1-2H3;1H/q+1;/p-1
InChIKeyGAWSATOWIDACCX-UHFFFAOYSA-M
XLogP-2.73
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 5-2.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(1-methylpyridin-1-ium-3-yl)piperazine chloride?
The IUPAC name of 1-methyl-4-(1-methylpyridin-1-ium-3-yl)piperazine chloride (CID 158913168) is 1-methyl-4-(1-methylpyridin-1-ium-3-yl)piperazine chloride.
What is the SMILES notation for 1-methyl-4-(1-methylpyridin-1-ium-3-yl)piperazine chloride?
The canonical SMILES for 1-methyl-4-(1-methylpyridin-1-ium-3-yl)piperazine chloride is CN1CCN(c2ccc[n+](C)c2)CC1.[Cl-].
What is the InChIKey of 1-methyl-4-(1-methylpyridin-1-ium-3-yl)piperazine chloride?
The InChIKey is GAWSATOWIDACCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18N3.ClH/c1-12-6-8-14(9-7-12)11-4-3-5-13(2)10-11;/h3-5,10H,6-9H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-4-(1-methylpyridin-1-ium-3-yl)piperazine chloride?
1-methyl-4-(1-methylpyridin-1-ium-3-yl)piperazine chloride has a molecular weight of 227.74 g/mol, XLogP of -2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1-methylpyridin-1-ium-3-yl)piperazine chloride is sourced from PubChem (CID 158913168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).