dimethyl-[2-(2-methylpropanoylamino)ethyl]-(2-sulfooxyethyl)azanium

C10H23N2O5S+ — CID 171465522

IUPACdimethyl-[2-(2-methylpropanoylamino)ethyl]-(2-sulfooxyethyl)azanium
SMILESCC(C)C(=O)NCC[N+](C)(C)CCOS(=O)(=O)O
InChIInChI=1S/C10H22N2O5S/c1-9(2)10(13)11-5-6-12(3,4)7-8-17-18(14,15)16/h9H,5-8H2,1-4H3,(H-,11,13,14,15,16)/p+1
InChIKeyMAYQXZXHTCJBBB-UHFFFAOYSA-O
MW283.37 g/mol
LogP-0.35
Rot. Bonds8

About dimethyl-[2-(2-methylpropanoylamino)ethyl]-(2-sulfooxyethyl)azanium

dimethyl-[2-(2-methylpropanoylamino)ethyl]-(2-sulfooxyethyl)azanium (PubChem CID 171465522) has the molecular formula C10H23N2O5S+ and a molecular weight of 283.37 g/mol. Its IUPAC name is dimethyl-[2-(2-methylpropanoylamino)ethyl]-(2-sulfooxyethyl)azanium.

Molecular Properties

Compound Namedimethyl-[2-(2-methylpropanoylamino)ethyl]-(2-sulfooxyethyl)azanium
PubChem CID171465522
Molecular FormulaC10H23N2O5S+
Molecular Weight283.37 g/mol
Exact Mass283.13
IUPAC Namedimethyl-[2-(2-methylpropanoylamino)ethyl]-(2-sulfooxyethyl)azanium
SMILESCC(C)C(=O)NCC[N+](C)(C)CCOS(=O)(=O)O
InChIInChI=1S/C10H22N2O5S/c1-9(2)10(13)11-5-6-12(3,4)7-8-17-18(14,15)16/h9H,5-8H2,1-4H3,(H-,11,13,14,15,16)/p+1
InChIKeyMAYQXZXHTCJBBB-UHFFFAOYSA-O
XLogP-0.35
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl-[2-[methyl-[2-(2-methylpropanoyloxy)ethyl]-(3-sulfooxypropyl)azaniumyl]ethyl]-(2-sulfooxyethyl)azanium
CID 171465484
dimethyl-propan-2-yl-(2-sulfooxyethyl)azanium
CID 59371914
2-[dimethyl-[2-(2-methylpropanoyloxy)ethyl]azaniumyl]ethyl sulfate
CID 171465455
2-(2-methylpropanoylamino)ethanesulfonic acid
CID 89280118
dimethyl-[2-(2-methylbutanoylamino)ethyl]-(4-sulfobutyl)azanium
CID 89398817
2-(carbamoylamino)ethyl hydrogen sulfate
CID 174347909
4-hydroperoxybutyl-dimethyl-[2-(2-methylbutanoylamino)ethyl]azanium
CID 89398810
3-[diethyl-[2-(2-methylpropanoylamino)ethyl]azaniumyl]propane-1-sulfonate
CID 171465518
2-(methanesulfonamido)ethyl hydrogen sulfate
CID 57291133
bis(2-acetamidoethyl)-dimethylazanium;methyl sulfate
CID 161461580
hexadecyl-dimethyl-(4-sulfooxybutyl)azanium
CID 14625597
propyl N-(2-methylpropanoyl)sulfamate
CID 174385988

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(2-methylpropanoylamino)ethyl]-(2-sulfooxyethyl)azanium?
The IUPAC name of dimethyl-[2-(2-methylpropanoylamino)ethyl]-(2-sulfooxyethyl)azanium (CID 171465522) is dimethyl-[2-(2-methylpropanoylamino)ethyl]-(2-sulfooxyethyl)azanium.
What is the SMILES notation for dimethyl-[2-(2-methylpropanoylamino)ethyl]-(2-sulfooxyethyl)azanium?
The canonical SMILES for dimethyl-[2-(2-methylpropanoylamino)ethyl]-(2-sulfooxyethyl)azanium is CC(C)C(=O)NCC[N+](C)(C)CCOS(=O)(=O)O.
What is the InChIKey of dimethyl-[2-(2-methylpropanoylamino)ethyl]-(2-sulfooxyethyl)azanium?
The InChIKey is MAYQXZXHTCJBBB-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H22N2O5S/c1-9(2)10(13)11-5-6-12(3,4)7-8-17-18(14,15)16/h9H,5-8H2,1-4H3,(H-,11,13,14,15,16)/p+1.
What are the key properties of dimethyl-[2-(2-methylpropanoylamino)ethyl]-(2-sulfooxyethyl)azanium?
dimethyl-[2-(2-methylpropanoylamino)ethyl]-(2-sulfooxyethyl)azanium has a molecular weight of 283.37 g/mol, XLogP of -0.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(2-methylpropanoylamino)ethyl]-(2-sulfooxyethyl)azanium is sourced from PubChem (CID 171465522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).