1-methyl-4-(4-methylphenyl)-1-oxidopiperazin-1-ium

C12H18N2O — CID 59343298

IUPAC1-methyl-4-(4-methylphenyl)-1-oxidopiperazin-1-ium
SMILESCc1ccc(N2CC[N+](C)([O-])CC2)cc1
InChIInChI=1S/C12H18N2O/c1-11-3-5-12(6-4-11)13-7-9-14(2,15)10-8-13/h3-6H,7-10H2,1-2H3
InChIKeyVHZPLWXKXDTPCG-UHFFFAOYSA-N
MW206.29 g/mol
LogP1.76
Rot. Bonds1

About 1-methyl-4-(4-methylphenyl)-1-oxidopiperazin-1-ium

1-methyl-4-(4-methylphenyl)-1-oxidopiperazin-1-ium (PubChem CID 59343298) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-methyl-4-(4-methylphenyl)-1-oxidopiperazin-1-ium.

Molecular Properties

Compound Name1-methyl-4-(4-methylphenyl)-1-oxidopiperazin-1-ium
PubChem CID59343298
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name1-methyl-4-(4-methylphenyl)-1-oxidopiperazin-1-ium
SMILESCc1ccc(N2CC[N+](C)([O-])CC2)cc1
InChIInChI=1S/C12H18N2O/c1-11-3-5-12(6-4-11)13-7-9-14(2,15)10-8-13/h3-6H,7-10H2,1-2H3
InChIKeyVHZPLWXKXDTPCG-UHFFFAOYSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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-methyl-4-(4-methylphenyl)-1-oxidopiperazin-1-ium?
The IUPAC name of 1-methyl-4-(4-methylphenyl)-1-oxidopiperazin-1-ium (CID 59343298) is 1-methyl-4-(4-methylphenyl)-1-oxidopiperazin-1-ium.
What is the SMILES notation for 1-methyl-4-(4-methylphenyl)-1-oxidopiperazin-1-ium?
The canonical SMILES for 1-methyl-4-(4-methylphenyl)-1-oxidopiperazin-1-ium is Cc1ccc(N2CC[N+](C)([O-])CC2)cc1.
What is the InChIKey of 1-methyl-4-(4-methylphenyl)-1-oxidopiperazin-1-ium?
The InChIKey is VHZPLWXKXDTPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-11-3-5-12(6-4-11)13-7-9-14(2,15)10-8-13/h3-6H,7-10H2,1-2H3.
What are the key properties of 1-methyl-4-(4-methylphenyl)-1-oxidopiperazin-1-ium?
1-methyl-4-(4-methylphenyl)-1-oxidopiperazin-1-ium has a molecular weight of 206.29 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-methylphenyl)-1-oxidopiperazin-1-ium is sourced from PubChem (CID 59343298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).