12-hydroxydodecyl-dimethyl-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]azanium bromide

C25H47BrN2O3S — CID 176895012

IUPAC12-hydroxydodecyl-dimethyl-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]azanium bromide
SMILESCc1cc(C)c(S(=O)(=O)NCC[N+](C)(C)CCCCCCCCCCCCO)c(C)c1.[Br-]
InChIInChI=1S/C25H47N2O3S.BrH/c1-22-20-23(2)25(24(3)21-22)31(29,30)26-16-18-27(4,5)17-14-12-10-8-6-7-9-11-13-15-19-28;/h20-21,26,28H,6-19H2,1-5H3;1H/q+1;/p-1
InChIKeyTYLVCRHTKIWLPI-UHFFFAOYSA-M
MW535.63 g/mol
LogP1.86
Rot. Bonds17

About 12-hydroxydodecyl-dimethyl-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]azanium bromide

12-hydroxydodecyl-dimethyl-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]azanium bromide (PubChem CID 176895012) has the molecular formula C25H47BrN2O3S and a molecular weight of 535.63 g/mol. Its IUPAC name is 12-hydroxydodecyl-dimethyl-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]azanium bromide.

Molecular Properties

Compound Name12-hydroxydodecyl-dimethyl-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]azanium bromide
PubChem CID176895012
Molecular FormulaC25H47BrN2O3S
Molecular Weight535.63 g/mol
Exact Mass534.25
IUPAC Name12-hydroxydodecyl-dimethyl-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]azanium bromide
SMILESCc1cc(C)c(S(=O)(=O)NCC[N+](C)(C)CCCCCCCCCCCCO)c(C)c1.[Br-]
InChIInChI=1S/C25H47N2O3S.BrH/c1-22-20-23(2)25(24(3)21-22)31(29,30)26-16-18-27(4,5)17-14-12-10-8-6-7-9-11-13-15-19-28;/h20-21,26,28H,6-19H2,1-5H3;1H/q+1;/p-1
InChIKeyTYLVCRHTKIWLPI-UHFFFAOYSA-M
XLogP1.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.63
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-(1-hydroxy-4-methyl-3-methylidenehexan-2-yl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 101383346
N-(1-hydroxy-3-methylideneheptan-2-yl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 101383348
4-[(dimethylamino)methyl]-N-(1-hydroxynonyl)benzenesulfonamide
CID 118135996
2-[3-(dimethylamino)-3-hydroxypropyl]-N-ethylbenzenesulfonamide
CID 141074940
2-(Benzenesulfonamido)ethyl-(12-hydroxydodecyl)-dimethylazanium bromide
CID 176895010
2-[4-[2,4,6-Tri(propan-2-yl)phenyl]sulfonylpiperazin-1-ium-1-yl]ethanol
CID 4991237
N-[2-(dimethylamino)ethyl]-4-(3-hydroxypropyl)benzenesulfonamide
CID 39387794
N-[3-(dimethylamino)propyl]-4-(3-hydroxypropyl)benzenesulfonamide
CID 39423648
N-[2-(dimethylamino)ethyl]-2-(4-hydroxybut-1-ynyl)-4-methylbenzenesulfonamide
CID 60823028
2-[1-(2,4,6-Trimethylphenyl)sulfonylpiperidin-2-yl]ethanol
CID 60957615
2-[1-(2,4,6-Trimethylphenyl)sulfonylpiperidin-3-yl]ethanol
CID 62357471
3-[1-(2,4,6-Trimethylphenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 62469195

Frequently Asked Questions

What is the IUPAC name of 12-hydroxydodecyl-dimethyl-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]azanium bromide?
The IUPAC name of 12-hydroxydodecyl-dimethyl-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]azanium bromide (CID 176895012) is 12-hydroxydodecyl-dimethyl-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]azanium bromide.
What is the SMILES notation for 12-hydroxydodecyl-dimethyl-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]azanium bromide?
The canonical SMILES for 12-hydroxydodecyl-dimethyl-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]azanium bromide is Cc1cc(C)c(S(=O)(=O)NCC[N+](C)(C)CCCCCCCCCCCCO)c(C)c1.[Br-].
What is the InChIKey of 12-hydroxydodecyl-dimethyl-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]azanium bromide?
The InChIKey is TYLVCRHTKIWLPI-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H47N2O3S.BrH/c1-22-20-23(2)25(24(3)21-22)31(29,30)26-16-18-27(4,5)17-14-12-10-8-6-7-9-11-13-15-19-28;/h20-21,26,28H,6-19H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 12-hydroxydodecyl-dimethyl-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]azanium bromide?
12-hydroxydodecyl-dimethyl-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]azanium bromide has a molecular weight of 535.63 g/mol, XLogP of 1.86, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxydodecyl-dimethyl-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]azanium bromide is sourced from PubChem (CID 176895012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).