calcium 4-[5-ethyl-4-[3-(2-hexyloctylamino)phenyl]carbonyl-1-methyl-pyrrol-2-yl]butanoate

Systemtic Name: calcium 4-[5-ethyl-4-[3-(2-hexyloctylamino)phenyl]carbonyl-1-methyl-pyrrol-2-yl]butanoate Openeye Name: calcium 4-[5-ethyl-4-[3-(2-hexyloctylamino)benzoyl]-1-methyl-pyrrol-2-yl]butanoate CAS Name: calcium 4-[5-ethyl-4-[[3-(2-hexyloctylamino)phenyl]-oxomethyl]-1-methyl-2-pyrrolyl]butanoate IUPAC Name: calcium 4-[5-ethyl-4-[3-(2-hexyloctylamino)benzoyl]-1-methylpyrrol-2-yl]butanoate Traditional Name: calcium 4-[5-ethyl-4-[3-(2-hexyloctylamino)benzoyl]-1-methyl-pyrrol-2-yl]butyrate Formula: C64H98CaN4O6 MolecularWeight: 1059.56412

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(CCCCCC)CNC1=CC=CC(=C1)C(=O)C2=C(N(C(=C2)CCCC(=O)[O-])C)CC.CCCCCCC(CCCCCC)CNC1=CC=CC(=C1)C(=O)C2=C(N(C(=C2)CCCC(=O)[O-])C)CC.[Ca+2]

Isomeric SMILES

CCCCCCC(CCCCCC)CNC1=CC=CC(=C1)C(=O)C2=C(N(C(=C2)CCCC(=O)[O-])C)CC.CCCCCCC(CCCCCC)CNC1=CC=CC(=C1)C(=O)C2=C(N(C(=C2)CCCC(=O)[O-])C)CC.[Ca+2]

InChI

InChI=1S/2C32H50N2O3.Ca/c2*1-5-8-10-12-16-25(17-13-11-9-6-2)24-33-27-19-14-18-26(22-27)32(37)29-23-28(20-15-21-31(35)36)34(4)30(29)7-3;/h2*14,18-19,22-23,25,33H,5-13,15-17,20-21,24H2,1-4H3,(H,35,36);/q;;+2/p-2