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

C24H43BrN2O2S — CID 87512305

IUPAC4-decylsulfonyl-1-ethyl-1-[(3-methylphenyl)methyl]piperazin-1-ium bromide
SMILESCCCCCCCCCCS(=O)(=O)N1CC[N+](CC)(Cc2cccc(C)c2)CC1.[Br-]
InChIInChI=1S/C24H43N2O2S.BrH/c1-4-6-7-8-9-10-11-12-20-29(27,28)25-16-18-26(5-2,19-17-25)22-24-15-13-14-23(3)21-24;/h13-15,21H,4-12,16-20,22H2,1-3H3;1H/q+1;/p-1
InChIKeyZHESNGBHNADYPD-UHFFFAOYSA-M
MW503.59 g/mol
LogP2.12
Rot. Bonds13

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

4-decylsulfonyl-1-ethyl-1-[(3-methylphenyl)methyl]piperazin-1-ium bromide (PubChem CID 87512305) has the molecular formula C24H43BrN2O2S and a molecular weight of 503.59 g/mol. Its IUPAC name is 4-decylsulfonyl-1-ethyl-1-[(3-methylphenyl)methyl]piperazin-1-ium bromide.

Molecular Properties

Compound Name4-decylsulfonyl-1-ethyl-1-[(3-methylphenyl)methyl]piperazin-1-ium bromide
PubChem CID87512305
Molecular FormulaC24H43BrN2O2S
Molecular Weight503.59 g/mol
Exact Mass502.22
IUPAC Name4-decylsulfonyl-1-ethyl-1-[(3-methylphenyl)methyl]piperazin-1-ium bromide
SMILESCCCCCCCCCCS(=O)(=O)N1CC[N+](CC)(Cc2cccc(C)c2)CC1.[Br-]
InChIInChI=1S/C24H43N2O2S.BrH/c1-4-6-7-8-9-10-11-12-20-29(27,28)25-16-18-26(5-2,19-17-25)22-24-15-13-14-23(3)21-24;/h13-15,21H,4-12,16-20,22H2,1-3H3;1H/q+1;/p-1
InChIKeyZHESNGBHNADYPD-UHFFFAOYSA-M
XLogP2.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 52.12
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'}

Analyze 4-decylsulfonyl-1-ethyl-1-[(3-methylphenyl)methyl]piperazin-1-ium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-decylsulfonyl-1-ethyl-1-[(3-methylphenyl)methyl]piperazin-1-ium bromide?
The IUPAC name of 4-decylsulfonyl-1-ethyl-1-[(3-methylphenyl)methyl]piperazin-1-ium bromide (CID 87512305) is 4-decylsulfonyl-1-ethyl-1-[(3-methylphenyl)methyl]piperazin-1-ium bromide.
What is the SMILES notation for 4-decylsulfonyl-1-ethyl-1-[(3-methylphenyl)methyl]piperazin-1-ium bromide?
The canonical SMILES for 4-decylsulfonyl-1-ethyl-1-[(3-methylphenyl)methyl]piperazin-1-ium bromide is CCCCCCCCCCS(=O)(=O)N1CC[N+](CC)(Cc2cccc(C)c2)CC1.[Br-].
What is the InChIKey of 4-decylsulfonyl-1-ethyl-1-[(3-methylphenyl)methyl]piperazin-1-ium bromide?
The InChIKey is ZHESNGBHNADYPD-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H43N2O2S.BrH/c1-4-6-7-8-9-10-11-12-20-29(27,28)25-16-18-26(5-2,19-17-25)22-24-15-13-14-23(3)21-24;/h13-15,21H,4-12,16-20,22H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-decylsulfonyl-1-ethyl-1-[(3-methylphenyl)methyl]piperazin-1-ium bromide?
4-decylsulfonyl-1-ethyl-1-[(3-methylphenyl)methyl]piperazin-1-ium bromide has a molecular weight of 503.59 g/mol, XLogP of 2.12, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decylsulfonyl-1-ethyl-1-[(3-methylphenyl)methyl]piperazin-1-ium bromide is sourced from PubChem (CID 87512305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).