4-[(3-carboxylato-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylate; 1-[(1E,3E)-4-methyl-5-pyrrolidin-1-ium-1-ylidene-penta-1,3-dienyl]pyrrolidine; dihydrate

Systemtic Name: 4-[(3-carboxylato-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylate; 1-[(1E,3E)-4-methyl-5-pyrrolidin-1-ium-1-ylidene-penta-1,3-dienyl]pyrrolidine; dihydrate Openeye Name: 4-[(3-carboxylato-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-naphthalene-2-carboxylate; 1-[(1E,3E)-4-methyl-5-pyrrolidin-1-ium-1-ylidene-penta-1,3-dienyl]pyrrolidine; dihydrate CAS Name: 4-[(3-carboxylato-2-hydroxy-1-naphthalenyl)methyl]-3-hydroxy-2-naphthalenecarboxylate; 1-[(1E,3E)-4-methyl-5-(1-pyrrolidin-1-iumylidene)penta-1,3-dienyl]pyrrolidine; dihydrate IUPAC Name: 4-[(3-carboxylato-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylate; 1-[(1E,3E)-4-methyl-5-pyrrolidin-1-ium-1-ylidenepenta-1,3-dienyl]pyrrolidine; dihydrate Traditional Name: 4-[(3-carboxylato-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-2-naphthoate; 1-[(1E,3E)-4-methyl-5-pyrrolidin-1-ium-1-ylidene-penta-1,3-dienyl]pyrrolidine; dihydrate Formula: C37H41N2O8- MolecularWeight: 641.73004

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CC=CN1CCCC1)C=[N+]2CCCC2.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)[O-])O)O)C(=O)[O-].O.O

Isomeric SMILES

C/C(=C\C=C\N1CCCC1)/C=[N+]2CCCC2.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)[O-])O)O)C(=O)[O-].O.O

InChI

InChI=1S/C23H16O6.C14H23N2.2H2O/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-14(13-16-10-4-5-11-16)7-6-12-15-8-2-3-9-15;;/h1-10,24-25H,11H2,(H,26,27)(H,28,29);6-7,12-13H,2-5,8-11H2,1H3;2*1H2/q;+1;;/p-2