4-decylsulfonyl-1-ethyl-1-[(3-nitrophenyl)methyl]piperazin-1-ium

C23H40N3O4S+ — CID 24945503

IUPAC4-decylsulfonyl-1-ethyl-1-[(3-nitrophenyl)methyl]piperazin-1-ium
SMILESCCCCCCCCCCS(=O)(=O)N1CC[N+](CC)(Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C23H40N3O4S/c1-3-5-6-7-8-9-10-11-19-31(29,30)24-15-17-26(4-2,18-16-24)21-22-13-12-14-23(20-22)25(27)28/h12-14,20H,3-11,15-19,21H2,1-2H3/q+1
InChIKeyPEMCFKQMQNSGER-UHFFFAOYSA-N
MW454.66 g/mol
LogP4.72
Rot. Bonds14

About 4-decylsulfonyl-1-ethyl-1-[(3-nitrophenyl)methyl]piperazin-1-ium

4-decylsulfonyl-1-ethyl-1-[(3-nitrophenyl)methyl]piperazin-1-ium (PubChem CID 24945503) has the molecular formula C23H40N3O4S+ and a molecular weight of 454.66 g/mol. Its IUPAC name is 4-decylsulfonyl-1-ethyl-1-[(3-nitrophenyl)methyl]piperazin-1-ium.

Molecular Properties

Compound Name4-decylsulfonyl-1-ethyl-1-[(3-nitrophenyl)methyl]piperazin-1-ium
PubChem CID24945503
Molecular FormulaC23H40N3O4S+
Molecular Weight454.66 g/mol
Exact Mass454.27
IUPAC Name4-decylsulfonyl-1-ethyl-1-[(3-nitrophenyl)methyl]piperazin-1-ium
SMILESCCCCCCCCCCS(=O)(=O)N1CC[N+](CC)(Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C23H40N3O4S/c1-3-5-6-7-8-9-10-11-19-31(29,30)24-15-17-26(4-2,18-16-24)21-22-13-12-14-23(20-22)25(27)28/h12-14,20H,3-11,15-19,21H2,1-2H3/q+1
InChIKeyPEMCFKQMQNSGER-UHFFFAOYSA-N
XLogP4.72
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.66
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-decylsulfonyl-1-ethyl-1-[(3-methylphenyl)methyl]piperazin-1-ium bromide
CID 87512305
1,1-diethyl-4-octylsulfonylpiperazin-1-ium iodide
CID 44887801
1-benzyl-1-methyl-4-undecylsulfonylpiperazin-1-ium
CID 24945173
1-benzyl-4-decylsulfonyl-1-methylpiperazin-1-ium
CID 24945267
1-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2900147
4-dodecylsulfonyl-1-ethyl-1-methylpiperazin-1-ium
CID 24945350
3-nitro-N-octylbenzenesulfonamide
CID 19681347
(3-nitrophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 719645
1-ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium iodide
CID 24945082
N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-3-nitrobenzenesulfonamide
CID 110345320
1-nitro-3-(2-propylsulfonylethyl)benzene
CID 159333189
1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine
CID 1364878

Frequently Asked Questions

What is the IUPAC name of 4-decylsulfonyl-1-ethyl-1-[(3-nitrophenyl)methyl]piperazin-1-ium?
The IUPAC name of 4-decylsulfonyl-1-ethyl-1-[(3-nitrophenyl)methyl]piperazin-1-ium (CID 24945503) is 4-decylsulfonyl-1-ethyl-1-[(3-nitrophenyl)methyl]piperazin-1-ium.
What is the SMILES notation for 4-decylsulfonyl-1-ethyl-1-[(3-nitrophenyl)methyl]piperazin-1-ium?
The canonical SMILES for 4-decylsulfonyl-1-ethyl-1-[(3-nitrophenyl)methyl]piperazin-1-ium is CCCCCCCCCCS(=O)(=O)N1CC[N+](CC)(Cc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-decylsulfonyl-1-ethyl-1-[(3-nitrophenyl)methyl]piperazin-1-ium?
The InChIKey is PEMCFKQMQNSGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N3O4S/c1-3-5-6-7-8-9-10-11-19-31(29,30)24-15-17-26(4-2,18-16-24)21-22-13-12-14-23(20-22)25(27)28/h12-14,20H,3-11,15-19,21H2,1-2H3/q+1.
What are the key properties of 4-decylsulfonyl-1-ethyl-1-[(3-nitrophenyl)methyl]piperazin-1-ium?
4-decylsulfonyl-1-ethyl-1-[(3-nitrophenyl)methyl]piperazin-1-ium has a molecular weight of 454.66 g/mol, XLogP of 4.72, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decylsulfonyl-1-ethyl-1-[(3-nitrophenyl)methyl]piperazin-1-ium is sourced from PubChem (CID 24945503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).