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

Systemtic Name: 1-[(1E,3E)-5-(azepan-1-ium-1-ylidene)penta-1,3-dienyl]azepane; 4-[(3-carboxylato-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylate; dihydrate Openeye Name: 1-[(1E,3E)-5-(azepan-1-ium-1-ylidene)penta-1,3-dienyl]azepane; 4-[(3-carboxylato-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-naphthalene-2-carboxylate; dihydrate CAS Name: 1-[(1E,3E)-5-(1-azepan-1-iumylidene)penta-1,3-dienyl]azepane; 4-[(3-carboxylato-2-hydroxy-1-naphthalenyl)methyl]-3-hydroxy-2-naphthalenecarboxylate; dihydrate IUPAC Name: 1-[(1E,3E)-5-(azepan-1-ium-1-ylidene)penta-1,3-dienyl]azepane; 4-[(3-carboxylato-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylate; dihydrate Traditional Name: 1-[(1E,3E)-5-(azepan-1-ium-1-ylidene)penta-1,3-dienyl]azepane; 4-[(3-carboxylato-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-2-naphthoate; dihydrate Formula: C57H76N4O8 MolecularWeight: 945.23534

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C=CC=CC=[N+]2CCCCCC2.C1CCCN(CC1)C=CC=CC=[N+]2CCCCCC2.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

C1CCN(CCC1)/C=C/C=C/C=[N+]2CCCCCC2.C1CCN(CCC1)/C=C/C=C/C=[N+]2CCCCCC2.C1=CC=C2C(=C(C(=CC2=C1)C(=O)[O-])O)CC3=C(C(=CC4=CC=CC=C34)C(=O)[O-])O.O.O

InChI

InChI=1S/C23H16O6.2C17H29N2.2H2O/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;2*1-2-7-13-18(12-6-1)16-10-5-11-17-19-14-8-3-4-9-15-19;;/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2*5,10-11,16-17H,1-4,6-9,12-15H2;2*1H2/q;2*+1;;/p-2