1-[2-(2-Carboxyethoxy)ethyl]-1-(2-carboxyethyl)-2-heptyl-4,5-dihydro-1H-imidazolium

HCID 84385

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Basic information

CAS: 764584-41-0
Standard SMILES: CCCCCCCC1=NCC[N+]1(CCOCCC(=O)O)CCC(=O)O
InChIKey: RHKZGLUBSBIWAL-UHFFFAOYSA-O
Molecular formula: C18H33N2O5+
Average molar mass: 357.5 g/mol
Monoisotopic mass: 357.23894716

Names & identifiers

Preferred name: 1-[2-(2-Carboxyethoxy)ethyl]-1-(2-carboxyethyl)-2-heptyl-4,5-dihydro-1H-imidazolium
IUPAC: 3-[1-[2-(2-carboxyethoxy)ethyl]-2-heptyl-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid

Names & synonyms

DTXSID501100471-[2-(2-Carboxyethoxy)ethyl]-1-(2-carboxyethyl)-2-heptyl-4,5-dihydro-1H-imidazolium764584-41-01-[2-(2-Carboxyethoxy)ethyl]-1-(2-carboxyethyl)-2-heptyl-4,5-dihydro-1H-imidazol-1-ium

Database identifiers

CAS: 764584-41-0
PubChem CID: 84385
DTXSID: DTXSID50110047
Nikkaji: J215.999F

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 96.2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 15
Heavy atoms: 25
Formal charge: 1
Complexity: 453

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