S-(2-pyrrolidin-1-ylethyl) N-[1,3-bis[(E)-octadec-9-enoxy]propan-2-yl]carbamothioate

Systemtic Name: S-(2-pyrrolidin-1-ylethyl) N-[1,3-bis[(E)-octadec-9-enoxy]propan-2-yl]carbamothioate Openeye Name: S-(2-pyrrolidin-1-ylethyl) N-[2-[(E)-octadec-9-enoxy]-1-[[(E)-octadec-9-enoxy]methyl]ethyl]carbamothioate CAS Name: N-[1,3-bis[(E)-octadec-9-enoxy]propan-2-yl]carbamothioic acid S-[2-(1-pyrrolidinyl)ethyl] ester IUPAC Name: S-(2-pyrrolidin-1-ylethyl) N-[1,3-bis[(E)-octadec-9-enoxy]propan-2-yl]carbamothioate Traditional Name: N-[2-[(E)-octadec-9-enoxy]-1-[[(E)-octadec-9-enoxy]methyl]ethyl]thiocarbamic acid S-(2-pyrrolidinoethyl) ester Formula: C46H88N2O3S MolecularWeight: 749.26752

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCCOCC(COCCCCCCCCC=CCCCCCCCC)NC(=O)SCCN1CCCC1

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCCOCC(NC(=O)SCCN1CCCC1)COCCCCCCCC/C=C/CCCCCCCC

InChI

InChI=1S/C46H88N2O3S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-40-50-43-45(47-46(49)52-42-39-48-37-33-34-38-48)44-51-41-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,45H,3-16,21-44H2,1-2H3,(H,47,49)/b19-17+,20-18+