1-benzyl-4-decylsulfonyl-1-methylpiperazin-1-ium

C22H39N2O2S+ — CID 24945267

IUPAC1-benzyl-4-decylsulfonyl-1-methylpiperazin-1-ium
SMILESCCCCCCCCCCS(=O)(=O)N1CC[N+](C)(Cc2ccccc2)CC1
InChIInChI=1S/C22H39N2O2S/c1-3-4-5-6-7-8-9-13-20-27(25,26)23-16-18-24(2,19-17-23)21-22-14-11-10-12-15-22/h10-12,14-15H,3-9,13,16-21H2,1-2H3/q+1
InChIKeyOOVRJYATIUCXAW-UHFFFAOYSA-N
MW395.63 g/mol
LogP4.42
Rot. Bonds12

About 1-benzyl-4-decylsulfonyl-1-methylpiperazin-1-ium

1-benzyl-4-decylsulfonyl-1-methylpiperazin-1-ium (PubChem CID 24945267) has the molecular formula C22H39N2O2S+ and a molecular weight of 395.63 g/mol. Its IUPAC name is 1-benzyl-4-decylsulfonyl-1-methylpiperazin-1-ium.

Molecular Properties

Compound Name1-benzyl-4-decylsulfonyl-1-methylpiperazin-1-ium
PubChem CID24945267
Molecular FormulaC22H39N2O2S+
Molecular Weight395.63 g/mol
Exact Mass395.27
IUPAC Name1-benzyl-4-decylsulfonyl-1-methylpiperazin-1-ium
SMILESCCCCCCCCCCS(=O)(=O)N1CC[N+](C)(Cc2ccccc2)CC1
InChIInChI=1S/C22H39N2O2S/c1-3-4-5-6-7-8-9-13-20-27(25,26)23-16-18-24(2,19-17-23)21-22-14-11-10-12-15-22/h10-12,14-15H,3-9,13,16-21H2,1-2H3/q+1
InChIKeyOOVRJYATIUCXAW-UHFFFAOYSA-N
XLogP4.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.63
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

1-benzyl-1-methyl-4-undecylsulfonylpiperazin-1-ium
CID 24945173
1-benzyl-4-ethylsulfonyl-1-methylpiperazin-1-ium
CID 59362024
4-dodecylsulfonyl-1-ethyl-1-methylpiperazin-1-ium
CID 24945350
1-ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium iodide
CID 24945082
1-octadecylsulfonyl-4-(2-phenylethyl)piperazine
CID 68994874
1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)icosan-1-one
CID 24944663
4-decylsulfonyl-1-ethyl-1-[(3-methylphenyl)methyl]piperazin-1-ium bromide
CID 87512305
1-methyl-4-octylsulfonyl-1-prop-2-enylpiperazin-1-ium
CID 24945087
4-decylsulfonyl-1-ethyl-1-[(3-nitrophenyl)methyl]piperazin-1-ium
CID 24945503
1-ethylsulfonyl-4-(3-phenylpropylsulfonyl)piperazine
CID 110819016
1,1-diethyl-4-octylsulfonylpiperazin-1-ium iodide
CID 44887801
1-(4-butylsulfonylpiperazin-1-yl)-2-phenylethanone
CID 110364897

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-decylsulfonyl-1-methylpiperazin-1-ium?
The IUPAC name of 1-benzyl-4-decylsulfonyl-1-methylpiperazin-1-ium (CID 24945267) is 1-benzyl-4-decylsulfonyl-1-methylpiperazin-1-ium.
What is the SMILES notation for 1-benzyl-4-decylsulfonyl-1-methylpiperazin-1-ium?
The canonical SMILES for 1-benzyl-4-decylsulfonyl-1-methylpiperazin-1-ium is CCCCCCCCCCS(=O)(=O)N1CC[N+](C)(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-decylsulfonyl-1-methylpiperazin-1-ium?
The InChIKey is OOVRJYATIUCXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N2O2S/c1-3-4-5-6-7-8-9-13-20-27(25,26)23-16-18-24(2,19-17-23)21-22-14-11-10-12-15-22/h10-12,14-15H,3-9,13,16-21H2,1-2H3/q+1.
What are the key properties of 1-benzyl-4-decylsulfonyl-1-methylpiperazin-1-ium?
1-benzyl-4-decylsulfonyl-1-methylpiperazin-1-ium has a molecular weight of 395.63 g/mol, XLogP of 4.42, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-decylsulfonyl-1-methylpiperazin-1-ium is sourced from PubChem (CID 24945267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).