methyl-[3-[(4-methylphenyl)sulfonylamino]propyl]-dioctylazanium

C27H51N2O2S+ — CID 58132126

IUPACmethyl-[3-[(4-methylphenyl)sulfonylamino]propyl]-dioctylazanium
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H51N2O2S/c1-5-7-9-11-13-15-23-29(4,24-16-14-12-10-8-6-2)25-17-22-28-32(30,31)27-20-18-26(3)19-21-27/h18-21,28H,5-17,22-25H2,1-4H3/q+1
InChIKeyQBOJLCJRNVEEDL-UHFFFAOYSA-N
MW467.78 g/mol
LogP6.83
Rot. Bonds20

About methyl-[3-[(4-methylphenyl)sulfonylamino]propyl]-dioctylazanium

methyl-[3-[(4-methylphenyl)sulfonylamino]propyl]-dioctylazanium (PubChem CID 58132126) has the molecular formula C27H51N2O2S+ and a molecular weight of 467.78 g/mol. Its IUPAC name is methyl-[3-[(4-methylphenyl)sulfonylamino]propyl]-dioctylazanium.

Molecular Properties

Compound Namemethyl-[3-[(4-methylphenyl)sulfonylamino]propyl]-dioctylazanium
PubChem CID58132126
Molecular FormulaC27H51N2O2S+
Molecular Weight467.78 g/mol
Exact Mass467.37
IUPAC Namemethyl-[3-[(4-methylphenyl)sulfonylamino]propyl]-dioctylazanium
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H51N2O2S/c1-5-7-9-11-13-15-23-29(4,24-16-14-12-10-8-6-2)25-17-22-28-32(30,31)27-20-18-26(3)19-21-27/h18-21,28H,5-17,22-25H2,1-4H3/q+1
InChIKeyQBOJLCJRNVEEDL-UHFFFAOYSA-N
XLogP6.83
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.78
LogP ≤ 56.83
H-Bond Donors ≤ 51
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

4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
4-methylbenzenesulfonic acid;tris-decyl(methyl)azanium
CID 87344110
chloro-(4-methylphenyl)sulfonylazanide;methyl(trioctyl)azanium
CID 24770373
4-chlorobutyl-didodecyl-methylazanium;4-methylbenzenesulfonate
CID 139956376
2-bromoethyl-dihexyl-methylazanium;4-methylbenzenesulfonate
CID 139955849
3-aminopropyl-heptadecyl-methyl-octadecylazanium;4-methylbenzenesulfonate
CID 174379484
4-bromobutyl-hexyl-methyl-octylazanium;4-methylbenzenesulfonate
CID 139955531
hexyl-(3-hydroxypropyl)-methyl-pentylazanium;4-methylbenzenesulfonate
CID 139956105
3-bromopropyl-hexyl-methyl-pentylazanium;4-methylbenzenesulfonate
CID 139956000
4-hydroxybutyl-methyl-di(undecyl)azanium;4-methylbenzenesulfonate
CID 139956588
hexadecyl-dimethyl-[3-(naphthalen-2-ylsulfonylamino)propyl]azanium
CID 171341490
chloromethyl-dihexyl-methylazanium;4-methylbenzenesulfonate
CID 139954130

Frequently Asked Questions

What is the IUPAC name of methyl-[3-[(4-methylphenyl)sulfonylamino]propyl]-dioctylazanium?
The IUPAC name of methyl-[3-[(4-methylphenyl)sulfonylamino]propyl]-dioctylazanium (CID 58132126) is methyl-[3-[(4-methylphenyl)sulfonylamino]propyl]-dioctylazanium.
What is the SMILES notation for methyl-[3-[(4-methylphenyl)sulfonylamino]propyl]-dioctylazanium?
The canonical SMILES for methyl-[3-[(4-methylphenyl)sulfonylamino]propyl]-dioctylazanium is CCCCCCCC[N+](C)(CCCCCCCC)CCCNS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl-[3-[(4-methylphenyl)sulfonylamino]propyl]-dioctylazanium?
The InChIKey is QBOJLCJRNVEEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51N2O2S/c1-5-7-9-11-13-15-23-29(4,24-16-14-12-10-8-6-2)25-17-22-28-32(30,31)27-20-18-26(3)19-21-27/h18-21,28H,5-17,22-25H2,1-4H3/q+1.
What are the key properties of methyl-[3-[(4-methylphenyl)sulfonylamino]propyl]-dioctylazanium?
methyl-[3-[(4-methylphenyl)sulfonylamino]propyl]-dioctylazanium has a molecular weight of 467.78 g/mol, XLogP of 6.83, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[3-[(4-methylphenyl)sulfonylamino]propyl]-dioctylazanium is sourced from PubChem (CID 58132126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).