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

Systemtic Name: 4-[(3-carboxylato-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylate; 1-[(1E,3E)-4-methyl-5-piperidin-1-ium-1-ylidene-penta-1,3-dienyl]piperidine; tetrahydrate Openeye Name: 4-[(3-carboxylato-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-naphthalene-2-carboxylate; 1-[(1E,3E)-4-methyl-5-piperidin-1-ium-1-ylidene-penta-1,3-dienyl]piperidine; tetrahydrate CAS Name: 4-[(3-carboxylato-2-hydroxy-1-naphthalenyl)methyl]-3-hydroxy-2-naphthalenecarboxylate; 1-[(1E,3E)-4-methyl-5-(1-piperidin-1-iumylidene)penta-1,3-dienyl]piperidine; tetrahydrate IUPAC Name: 4-[(3-carboxylato-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylate; 1-[(1E,3E)-4-methyl-5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl]piperidine; tetrahydrate Traditional Name: 4-[(3-carboxylato-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-2-naphthoate; 1-[(1E,3E)-4-methyl-5-piperidin-1-ium-1-ylidene-penta-1,3-dienyl]piperidine; tetrahydrate Formula: C39H49N2O10- MolecularWeight: 705.81376

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CC=CN1CCCCC1)C=[N+]2CCCCC2.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)[O-])O)O)C(=O)[O-].O.O.O.O

Isomeric SMILES

C/C(=C\C=C\N1CCCCC1)/C=[N+]2CCCCC2.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)[O-])O)O)C(=O)[O-].O.O.O.O

InChI

InChI=1S/C23H16O6.C16H27N2.4H2O/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;1-16(15-18-12-6-3-7-13-18)9-8-14-17-10-4-2-5-11-17;;;;/h1-10,24-25H,11H2,(H,26,27)(H,28,29);8-9,14-15H,2-7,10-13H2,1H3;4*1H2/q;+1;;;;/p-2