1-ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium

C25H53N2O2S+ — CID 24945083

IUPAC1-ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium
SMILESCCCCCCCCCCCCCCCCCCS(=O)(=O)N1CC[N+](C)(CC)CC1
InChIInChI=1S/C25H53N2O2S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30(28,29)26-21-23-27(3,5-2)24-22-26/h4-25H2,1-3H3/q+1
InChIKeyPFQSLAIHFSDXMW-UHFFFAOYSA-N
MW445.78 g/mol
LogP6.36
Rot. Bonds19

About 1-ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium

1-ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium (PubChem CID 24945083) has the molecular formula C25H53N2O2S+ and a molecular weight of 445.78 g/mol. Its IUPAC name is 1-ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium
PubChem CID24945083
Molecular FormulaC25H53N2O2S+
Molecular Weight445.78 g/mol
Exact Mass445.38
IUPAC Name1-ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium
SMILESCCCCCCCCCCCCCCCCCCS(=O)(=O)N1CC[N+](C)(CC)CC1
InChIInChI=1S/C25H53N2O2S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30(28,29)26-21-23-27(3,5-2)24-22-26/h4-25H2,1-3H3/q+1
InChIKeyPFQSLAIHFSDXMW-UHFFFAOYSA-N
XLogP6.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.78
LogP ≤ 56.36
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium?
The IUPAC name of 1-ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium (CID 24945083) is 1-ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium.
What is the SMILES notation for 1-ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium?
The canonical SMILES for 1-ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium is CCCCCCCCCCCCCCCCCCS(=O)(=O)N1CC[N+](C)(CC)CC1.
What is the InChIKey of 1-ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium?
The InChIKey is PFQSLAIHFSDXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H53N2O2S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30(28,29)26-21-23-27(3,5-2)24-22-26/h4-25H2,1-3H3/q+1.
What are the key properties of 1-ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium?
1-ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium has a molecular weight of 445.78 g/mol, XLogP of 6.36, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium is sourced from PubChem (CID 24945083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).