2-(benzenesulfonamido)ethyl-(12-hydroxydodecyl)-dimethylazanium bromide

C22H41BrN2O3S — CID 176895010

IUPAC2-(benzenesulfonamido)ethyl-(12-hydroxydodecyl)-dimethylazanium bromide
SMILESC[N+](C)(CCCCCCCCCCCCO)CCNS(=O)(=O)c1ccccc1.[Br-]
InChIInChI=1S/C22H41N2O3S.BrH/c1-24(2,19-14-9-7-5-3-4-6-8-10-15-21-25)20-18-23-28(26,27)22-16-12-11-13-17-22;/h11-13,16-17,23,25H,3-10,14-15,18-21H2,1-2H3;1H/q+1;/p-1
InChIKeyNJLIUFIQPFWEPA-UHFFFAOYSA-M
MW493.55 g/mol
LogP0.94
Rot. Bonds17

About 2-(benzenesulfonamido)ethyl-(12-hydroxydodecyl)-dimethylazanium bromide

2-(benzenesulfonamido)ethyl-(12-hydroxydodecyl)-dimethylazanium bromide (PubChem CID 176895010) has the molecular formula C22H41BrN2O3S and a molecular weight of 493.55 g/mol. Its IUPAC name is 2-(benzenesulfonamido)ethyl-(12-hydroxydodecyl)-dimethylazanium bromide.

Molecular Properties

Compound Name2-(benzenesulfonamido)ethyl-(12-hydroxydodecyl)-dimethylazanium bromide
PubChem CID176895010
Molecular FormulaC22H41BrN2O3S
Molecular Weight493.55 g/mol
Exact Mass492.20
IUPAC Name2-(benzenesulfonamido)ethyl-(12-hydroxydodecyl)-dimethylazanium bromide
SMILESC[N+](C)(CCCCCCCCCCCCO)CCNS(=O)(=O)c1ccccc1.[Br-]
InChIInChI=1S/C22H41N2O3S.BrH/c1-24(2,19-14-9-7-5-3-4-6-8-10-15-21-25)20-18-23-28(26,27)22-16-12-11-13-17-22;/h11-13,16-17,23,25H,3-10,14-15,18-21H2,1-2H3;1H/q+1;/p-1
InChIKeyNJLIUFIQPFWEPA-UHFFFAOYSA-M
XLogP0.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 50.94
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

4-fluoro-N-(10-hydroxydecan-5-yl)benzenesulfonamide
CID 70205427
N-(6-amino-1-hydroxyhexan-2-yl)-N-(2-methylpropyl)benzenesulfonamide
CID 20595427
N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-N-(2-methylpropyl)benzenesulfonamide
CID 59100716
N-(4-hydroxydecyl)benzenesulfonamide
CID 67785470
N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]hexyl]benzenesulfonamide
CID 85745102
Dodecyl benzenesulfonate;2-hydroxyethyl-dimethyl-octylazanium
CID 87700165
Dodecyl benzenesulfonate;2-piperazin-1-ylethanamine
CID 88280050
1-Aminodecan-1-ol;octyl benzenesulfonate
CID 88826779
12,12,12-Tris(1-hydroxyethylamino)dodecyl benzenesulfonate
CID 90816132
N-(6-hydroxyheptyl)benzenesulfonamide
CID 91450460
N'-[(Z)-16-(benzenesulfonamido)-16-hydroxyhexadec-5-enyl]-N-methyloxamide
CID 138613777
2-[3-(dimethylamino)-3-hydroxypropyl]-N-ethylbenzenesulfonamide
CID 141074940

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)ethyl-(12-hydroxydodecyl)-dimethylazanium bromide?
The IUPAC name of 2-(benzenesulfonamido)ethyl-(12-hydroxydodecyl)-dimethylazanium bromide (CID 176895010) is 2-(benzenesulfonamido)ethyl-(12-hydroxydodecyl)-dimethylazanium bromide.
What is the SMILES notation for 2-(benzenesulfonamido)ethyl-(12-hydroxydodecyl)-dimethylazanium bromide?
The canonical SMILES for 2-(benzenesulfonamido)ethyl-(12-hydroxydodecyl)-dimethylazanium bromide is C[N+](C)(CCCCCCCCCCCCO)CCNS(=O)(=O)c1ccccc1.[Br-].
What is the InChIKey of 2-(benzenesulfonamido)ethyl-(12-hydroxydodecyl)-dimethylazanium bromide?
The InChIKey is NJLIUFIQPFWEPA-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H41N2O3S.BrH/c1-24(2,19-14-9-7-5-3-4-6-8-10-15-21-25)20-18-23-28(26,27)22-16-12-11-13-17-22;/h11-13,16-17,23,25H,3-10,14-15,18-21H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(benzenesulfonamido)ethyl-(12-hydroxydodecyl)-dimethylazanium bromide?
2-(benzenesulfonamido)ethyl-(12-hydroxydodecyl)-dimethylazanium bromide has a molecular weight of 493.55 g/mol, XLogP of 0.94, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)ethyl-(12-hydroxydodecyl)-dimethylazanium bromide is sourced from PubChem (CID 176895010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).