2-acetamidoethyl-(3-methoxysulfinyloxypropyl)-[2-[3-methoxysulfonyloxypropyl(dimethyl)azaniumyl]ethyl]-methylazanium

C17H39N3O8S2+2 — CID 163394779

IUPAC2-acetamidoethyl-(3-methoxysulfinyloxypropyl)-[2-[3-methoxysulfonyloxypropyl(dimethyl)azaniumyl]ethyl]-methylazanium
SMILESCOS(=O)OCCC[N+](C)(CCNC(C)=O)CC[N+](C)(C)CCCOS(=O)(=O)OC
InChIInChI=1S/C17H38N3O8S2/c1-17(21)18-9-12-20(4,11-8-15-27-29(22)25-5)14-13-19(2,3)10-7-16-28-30(23,24)26-6/h7-16H2,1-6H3/q+1/p+1
InChIKeyXKCYGPKHTLYSPQ-UHFFFAOYSA-O
MW477.65 g/mol
LogP-0.42
Rot. Bonds18

About 2-acetamidoethyl-(3-methoxysulfinyloxypropyl)-[2-[3-methoxysulfonyloxypropyl(dimethyl)azaniumyl]ethyl]-methylazanium

2-acetamidoethyl-(3-methoxysulfinyloxypropyl)-[2-[3-methoxysulfonyloxypropyl(dimethyl)azaniumyl]ethyl]-methylazanium (PubChem CID 163394779) has the molecular formula C17H39N3O8S2+2 and a molecular weight of 477.65 g/mol. Its IUPAC name is 2-acetamidoethyl-(3-methoxysulfinyloxypropyl)-[2-[3-methoxysulfonyloxypropyl(dimethyl)azaniumyl]ethyl]-methylazanium.

Molecular Properties

Compound Name2-acetamidoethyl-(3-methoxysulfinyloxypropyl)-[2-[3-methoxysulfonyloxypropyl(dimethyl)azaniumyl]ethyl]-methylazanium
PubChem CID163394779
Molecular FormulaC17H39N3O8S2+2
Molecular Weight477.65 g/mol
Exact Mass477.22
IUPAC Name2-acetamidoethyl-(3-methoxysulfinyloxypropyl)-[2-[3-methoxysulfonyloxypropyl(dimethyl)azaniumyl]ethyl]-methylazanium
SMILESCOS(=O)OCCC[N+](C)(CCNC(C)=O)CC[N+](C)(C)CCCOS(=O)(=O)OC
InChIInChI=1S/C17H38N3O8S2/c1-17(21)18-9-12-20(4,11-8-15-27-29(22)25-5)14-13-19(2,3)10-7-16-28-30(23,24)26-6/h7-16H2,1-6H3/q+1/p+1
InChIKeyXKCYGPKHTLYSPQ-UHFFFAOYSA-O
XLogP-0.42
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

bis(2-acetamidoethyl)-dimethylazanium;methyl sulfate
CID 161461580
2-acetamidoethyl-butyl-(2-methoxyethyl)-methylazanium
CID 20802421
bis(2-acetamidoethyl)-butyl-methylazanium
CID 20802446
bis(2-hydroxyethyl)-(2-methoxysulfonyloxyethyl)-methylazanium
CID 87410375
3-hydroxypropyl methyl sulfate
CID 54367099
3-acetamidopropyl-dimethyl-(3-trimethoxysilylpropyl)azanium
CID 91556508
ethyl-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-[6-(15-hydroxypentadecyl-methyl-pentadecylazaniumyl)hexyl]-methylazanium;formaldehyde;hexyl-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxysulfonyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-methylazanium;methane;25-methylsulfinylpentacosan-1-ol;pentacosane
CID 157213072
methyl 4-methoxysulfonyloxybutanoate
CID 154641568
2-hydroxyethyl-(2-methoxysulfonyloxyethyl)-dimethylazanium;octadecanoate
CID 87410905
dimethyl-[2-[methyl-[2-(2-methylpropanoyloxy)ethyl]-(3-sulfooxypropyl)azaniumyl]ethyl]-(2-sulfooxyethyl)azanium
CID 171465484
2-methoxysulfonyloxyethyl(trimethyl)azanium
CID 57352198
3-acetamidopropyl-dimethyl-(4-oxobutyl)azanium
CID 54289687

Frequently Asked Questions

What is the IUPAC name of 2-acetamidoethyl-(3-methoxysulfinyloxypropyl)-[2-[3-methoxysulfonyloxypropyl(dimethyl)azaniumyl]ethyl]-methylazanium?
The IUPAC name of 2-acetamidoethyl-(3-methoxysulfinyloxypropyl)-[2-[3-methoxysulfonyloxypropyl(dimethyl)azaniumyl]ethyl]-methylazanium (CID 163394779) is 2-acetamidoethyl-(3-methoxysulfinyloxypropyl)-[2-[3-methoxysulfonyloxypropyl(dimethyl)azaniumyl]ethyl]-methylazanium.
What is the SMILES notation for 2-acetamidoethyl-(3-methoxysulfinyloxypropyl)-[2-[3-methoxysulfonyloxypropyl(dimethyl)azaniumyl]ethyl]-methylazanium?
The canonical SMILES for 2-acetamidoethyl-(3-methoxysulfinyloxypropyl)-[2-[3-methoxysulfonyloxypropyl(dimethyl)azaniumyl]ethyl]-methylazanium is COS(=O)OCCC[N+](C)(CCNC(C)=O)CC[N+](C)(C)CCCOS(=O)(=O)OC.
What is the InChIKey of 2-acetamidoethyl-(3-methoxysulfinyloxypropyl)-[2-[3-methoxysulfonyloxypropyl(dimethyl)azaniumyl]ethyl]-methylazanium?
The InChIKey is XKCYGPKHTLYSPQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H38N3O8S2/c1-17(21)18-9-12-20(4,11-8-15-27-29(22)25-5)14-13-19(2,3)10-7-16-28-30(23,24)26-6/h7-16H2,1-6H3/q+1/p+1.
What are the key properties of 2-acetamidoethyl-(3-methoxysulfinyloxypropyl)-[2-[3-methoxysulfonyloxypropyl(dimethyl)azaniumyl]ethyl]-methylazanium?
2-acetamidoethyl-(3-methoxysulfinyloxypropyl)-[2-[3-methoxysulfonyloxypropyl(dimethyl)azaniumyl]ethyl]-methylazanium has a molecular weight of 477.65 g/mol, XLogP of -0.42, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidoethyl-(3-methoxysulfinyloxypropyl)-[2-[3-methoxysulfonyloxypropyl(dimethyl)azaniumyl]ethyl]-methylazanium is sourced from PubChem (CID 163394779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).