2,4-bis[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate

Systemtic Name: 2,4-bis[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate Openeye Name: 2,4-bis[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate CAS Name: 2,4-bis[2,2-bis(1-oxohexoxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate IUPAC Name: 2,4-bis[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate Traditional Name: 2,4-bis[2,2-bis(caproyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate Formula: C54H70N4O10-2 MolecularWeight: 935.1544

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(=O)OCC1(NC2=CC=CC3=C2C(=C(C=C3)C4C(C(C4[O-])C5=C6C7=C(C=CC=C7NC(N6)(COC(=O)CCCCC)COC(=O)CCCCC)C=C5)[O-])N1)COC(=O)CCCCC

Isomeric SMILES

CCCCCC(=O)OCC1(NC2=CC=CC3=C2C(=C(C=C3)C4C(C(C4[O-])C5=C6C7=C(C=CC=C7NC(N6)(COC(=O)CCCCC)COC(=O)CCCCC)C=C5)[O-])N1)COC(=O)CCCCC

InChI

InChI=1S/C54H70N4O10/c1-5-9-13-23-41(59)65-31-53(32-66-42(60)24-14-10-6-2)55-39-21-17-19-35-27-29-37(49(57-53)45(35)39)47-51(63)48(52(47)64)38-30-28-36-20-18-22-40-46(36)50(38)58-54(56-40,33-67-43(61)25-15-11-7-3)34-68-44(62)26-16-12-8-4/h17-22,27-30,47-48,51-52,55-58H,5-16,23-26,31-34H2,1-4H3/q-2