1-{2-[Acetyl-(2-methoxy-3-octadecylcarbamoyloxy-propoxycarbonyl)-amino]-ethyl}-1-methyl-pyrrolidinium; iodide

HCID 19829284

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Basic information

CAS: 786600-53-1
Standard SMILES: CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(CC[N+]1(C)CCCC1)C(C)=O)OC
InChIKey: HGEBILBDIFGUDY-UHFFFAOYSA-O
Molecular formula: C33H64N3O6+
Average molar mass: 598.9 g/mol
Monoisotopic mass: 598.47951177

Names & identifiers

Preferred name: 1-{2-[Acetyl-(2-methoxy-3-octadecylcarbamoyloxy-propoxycarbonyl)-amino]-ethyl}-1-methyl-pyrrolidinium; iodide
IUPAC: [2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]carbamate

Names & synonyms

CHEMBL273776CHEMBL1182953DTXSID301124397BDBM500203301-{2-[Acetyl-(2-methoxy-3-octadecylcarbamoyloxy-propoxycarbonyl)-amino]-ethyl}-1-methyl-pyrrolidinium; iodide786600-53-11-(3-Acetyl-7-methoxy-4,10-dioxo-5,9-dioxa-3,11-diazanonacos-1-yl)-1-methylpyrrolidinium1-(3-Acetyl-7-methoxy-4,10-dioxo-5,9-dioxa-3,11-diazanonacosan-1-yl)-1-methylpyrrolidin-1-ium

Database identifiers

CAS: 786600-53-1
PubChem CID: 19829284
DTXSID: DTXSID301124397
ChEMBL: CHEMBL1182953、CHEMBL273776

Properties

Computed structural properties

XLogP: 8.9
Topological polar surface area: 94.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 27
Heavy atoms: 42
Formal charge: 1
Complexity: 714

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