dimethyl-[2-(methylcarbamoyloxy)ethyl]-(3-sulfopropyl)azanium

C9H21N2O5S+ — CID 162702755

IUPACdimethyl-[2-(methylcarbamoyloxy)ethyl]-(3-sulfopropyl)azanium
SMILESCNC(=O)OCC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C9H20N2O5S/c1-10-9(12)16-7-6-11(2,3)5-4-8-17(13,14)15/h4-8H2,1-3H3,(H-,10,12,13,14,15)/p+1
InChIKeyPHXOFTAMSUWGTL-UHFFFAOYSA-O
MW269.34 g/mol
LogP-0.30
Rot. Bonds7

About dimethyl-[2-(methylcarbamoyloxy)ethyl]-(3-sulfopropyl)azanium

dimethyl-[2-(methylcarbamoyloxy)ethyl]-(3-sulfopropyl)azanium (PubChem CID 162702755) has the molecular formula C9H21N2O5S+ and a molecular weight of 269.34 g/mol. Its IUPAC name is dimethyl-[2-(methylcarbamoyloxy)ethyl]-(3-sulfopropyl)azanium.

Molecular Properties

Compound Namedimethyl-[2-(methylcarbamoyloxy)ethyl]-(3-sulfopropyl)azanium
PubChem CID162702755
Molecular FormulaC9H21N2O5S+
Molecular Weight269.34 g/mol
Exact Mass269.12
IUPAC Namedimethyl-[2-(methylcarbamoyloxy)ethyl]-(3-sulfopropyl)azanium
SMILESCNC(=O)OCC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C9H20N2O5S/c1-10-9(12)16-7-6-11(2,3)5-4-8-17(13,14)15/h4-8H2,1-3H3,(H-,10,12,13,14,15)/p+1
InChIKeyPHXOFTAMSUWGTL-UHFFFAOYSA-O
XLogP-0.30
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 5-0.30
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

2-acetyloxyethyl-dimethyl-(3-sulfopropyl)azanium
CID 58841216
2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(3-sulfopropyl)azanium
CID 59513010
(4-amino-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium
CID 122550419
dimethyl-[2-(4-nonoxy-4-oxobutanoyl)oxyethyl]-(3-sulfopropyl)azanium
CID 59280959
dimethyl-(3-sulfopropyl)-[2-(2,2,4,4-tetramethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azanium
CID 90180350
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium;prop-2-enamide
CID 175218441
12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium
CID 10649858
3-dihydroxysilyloxypropyl-dimethyl-(3-sulfopropyl)azanium
CID 123400119
12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium
CID 15497410
8-[dimethyl(3-sulfopropyl)azaniumyl]octyl-dodecyl-dimethylazanium
CID 11753426
2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethanesulfonate;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(4-sulfobutyl)azanium
CID 157176780
2-(dimethylamino)propanoic acid;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium
CID 158248608

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(methylcarbamoyloxy)ethyl]-(3-sulfopropyl)azanium?
The IUPAC name of dimethyl-[2-(methylcarbamoyloxy)ethyl]-(3-sulfopropyl)azanium (CID 162702755) is dimethyl-[2-(methylcarbamoyloxy)ethyl]-(3-sulfopropyl)azanium.
What is the SMILES notation for dimethyl-[2-(methylcarbamoyloxy)ethyl]-(3-sulfopropyl)azanium?
The canonical SMILES for dimethyl-[2-(methylcarbamoyloxy)ethyl]-(3-sulfopropyl)azanium is CNC(=O)OCC[N+](C)(C)CCCS(=O)(=O)O.
What is the InChIKey of dimethyl-[2-(methylcarbamoyloxy)ethyl]-(3-sulfopropyl)azanium?
The InChIKey is PHXOFTAMSUWGTL-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H20N2O5S/c1-10-9(12)16-7-6-11(2,3)5-4-8-17(13,14)15/h4-8H2,1-3H3,(H-,10,12,13,14,15)/p+1.
What are the key properties of dimethyl-[2-(methylcarbamoyloxy)ethyl]-(3-sulfopropyl)azanium?
dimethyl-[2-(methylcarbamoyloxy)ethyl]-(3-sulfopropyl)azanium has a molecular weight of 269.34 g/mol, XLogP of -0.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(methylcarbamoyloxy)ethyl]-(3-sulfopropyl)azanium is sourced from PubChem (CID 162702755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).