1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)icosan-1-one

C32H57N2O+ — CID 24944663

IUPAC1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)icosan-1-one
SMILESCCCCCCCCCCCCCCCCCCCC(=O)N1CC[N+](C)(Cc2ccccc2)CC1
InChIInChI=1S/C32H57N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-32(35)33-26-28-34(2,29-27-33)30-31-23-20-19-21-24-31/h19-21,23-24H,3-18,22,25-30H2,1-2H3/q+1
InChIKeyYMCVIZZROQBUHU-UHFFFAOYSA-N
MW485.82 g/mol
LogP8.52
Rot. Bonds20

About 1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)icosan-1-one

1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)icosan-1-one (PubChem CID 24944663) has the molecular formula C32H57N2O+ and a molecular weight of 485.82 g/mol. Its IUPAC name is 1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)icosan-1-one.

Molecular Properties

Compound Name1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)icosan-1-one
PubChem CID24944663
Molecular FormulaC32H57N2O+
Molecular Weight485.82 g/mol
Exact Mass485.45
IUPAC Name1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)icosan-1-one
SMILESCCCCCCCCCCCCCCCCCCCC(=O)N1CC[N+](C)(Cc2ccccc2)CC1
InChIInChI=1S/C32H57N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-32(35)33-26-28-34(2,29-27-33)30-31-23-20-19-21-24-31/h19-21,23-24H,3-18,22,25-30H2,1-2H3/q+1
InChIKeyYMCVIZZROQBUHU-UHFFFAOYSA-N
XLogP8.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.82
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(4-benzyl-4-methylpiperazin-4-ium-1-yl)icosan-1-one?
The IUPAC name of 1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)icosan-1-one (CID 24944663) is 1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)icosan-1-one.
What is the SMILES notation for 1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)icosan-1-one?
The canonical SMILES for 1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)icosan-1-one is CCCCCCCCCCCCCCCCCCCC(=O)N1CC[N+](C)(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)icosan-1-one?
The InChIKey is YMCVIZZROQBUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H57N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-32(35)33-26-28-34(2,29-27-33)30-31-23-20-19-21-24-31/h19-21,23-24H,3-18,22,25-30H2,1-2H3/q+1.
What are the key properties of 1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)icosan-1-one?
1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)icosan-1-one has a molecular weight of 485.82 g/mol, XLogP of 8.52, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)icosan-1-one is sourced from PubChem (CID 24944663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).