5-(4-benzyl-4-methylpiperazin-4-ium-1-yl)-4-chlorodiazinan-3-one

C16H24ClN4O+ — CID 73298769

IUPAC5-(4-benzyl-4-methylpiperazin-4-ium-1-yl)-4-chlorodiazinan-3-one
SMILESC[N+]1(Cc2ccccc2)CCN(C2CNNC(=O)C2Cl)CC1
InChIInChI=1S/C16H23ClN4O/c1-21(12-13-5-3-2-4-6-13)9-7-20(8-10-21)14-11-18-19-16(22)15(14)17/h2-6,14-15,18H,7-12H2,1H3/p+1
InChIKeyOKRFCLGIQQQJRN-UHFFFAOYSA-O
MW323.85 g/mol
LogP0.56
Rot. Bonds3

About 5-(4-benzyl-4-methylpiperazin-4-ium-1-yl)-4-chlorodiazinan-3-one

5-(4-benzyl-4-methylpiperazin-4-ium-1-yl)-4-chlorodiazinan-3-one (PubChem CID 73298769) has the molecular formula C16H24ClN4O+ and a molecular weight of 323.85 g/mol. Its IUPAC name is 5-(4-benzyl-4-methylpiperazin-4-ium-1-yl)-4-chlorodiazinan-3-one.

Molecular Properties

Compound Name5-(4-benzyl-4-methylpiperazin-4-ium-1-yl)-4-chlorodiazinan-3-one
PubChem CID73298769
Molecular FormulaC16H24ClN4O+
Molecular Weight323.85 g/mol
Exact Mass323.16
IUPAC Name5-(4-benzyl-4-methylpiperazin-4-ium-1-yl)-4-chlorodiazinan-3-one
SMILESC[N+]1(Cc2ccccc2)CCN(C2CNNC(=O)C2Cl)CC1
InChIInChI=1S/C16H23ClN4O/c1-21(12-13-5-3-2-4-6-13)9-7-20(8-10-21)14-11-18-19-16(22)15(14)17/h2-6,14-15,18H,7-12H2,1H3/p+1
InChIKeyOKRFCLGIQQQJRN-UHFFFAOYSA-O
XLogP0.56
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzyl-4-methylpiperazin-4-ium-1-yl)-4-chlorodiazinan-3-one?
The IUPAC name of 5-(4-benzyl-4-methylpiperazin-4-ium-1-yl)-4-chlorodiazinan-3-one (CID 73298769) is 5-(4-benzyl-4-methylpiperazin-4-ium-1-yl)-4-chlorodiazinan-3-one.
What is the SMILES notation for 5-(4-benzyl-4-methylpiperazin-4-ium-1-yl)-4-chlorodiazinan-3-one?
The canonical SMILES for 5-(4-benzyl-4-methylpiperazin-4-ium-1-yl)-4-chlorodiazinan-3-one is C[N+]1(Cc2ccccc2)CCN(C2CNNC(=O)C2Cl)CC1.
What is the InChIKey of 5-(4-benzyl-4-methylpiperazin-4-ium-1-yl)-4-chlorodiazinan-3-one?
The InChIKey is OKRFCLGIQQQJRN-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23ClN4O/c1-21(12-13-5-3-2-4-6-13)9-7-20(8-10-21)14-11-18-19-16(22)15(14)17/h2-6,14-15,18H,7-12H2,1H3/p+1.
What are the key properties of 5-(4-benzyl-4-methylpiperazin-4-ium-1-yl)-4-chlorodiazinan-3-one?
5-(4-benzyl-4-methylpiperazin-4-ium-1-yl)-4-chlorodiazinan-3-one has a molecular weight of 323.85 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzyl-4-methylpiperazin-4-ium-1-yl)-4-chlorodiazinan-3-one is sourced from PubChem (CID 73298769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).