calcium; 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethanoic acid; [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxy-carbonimidoyl]piperidin-1-yl]-4-methyl-piperidin-1-yl]-(2,4-dimethyl-1-oxidanidyl-pyridin-1-ium-3-yl)methanone

Systemtic Name: calcium; 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethanoic acid; [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxy-carbonimidoyl]piperidin-1-yl]-4-methyl-piperidin-1-yl]-(2,4-dimethyl-1-oxidanidyl-pyridin-1-ium-3-yl)methanone Openeye Name: calcium; 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid; [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2,4-dimethyl-1-oxido-pyridin-1-ium-3-yl)methanone CAS Name: calcium; 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid; [4-[4-[(E)-(4-bromophenyl)-ethoxyiminomethyl]-1-piperidinyl]-4-methyl-1-piperidinyl]-(2,4-dimethyl-1-oxido-3-pyridin-1-iumyl)methanone IUPAC Name: calcium; 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid; [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone Traditional Name: calcium; 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid; [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxy-carbonimidoyl]piperidino]-4-methyl-piperidino]-(2,4-dimethyl-1-oxido-pyridin-1-ium-3-yl)methanone Formula: C38H53BrCaN6O11+2 MolecularWeight: 889.84302

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Descriptors Computed from Structure

Canonical SMILES:

CCON=C(C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=C[N+](=C3C)[O-])C)C)C4=CC=C(C=C4)Br.C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.[Ca+2]

Isomeric SMILES

CCO/N=C(\C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=C[N+](=C3C)[O-])C)C)/C4=CC=C(C=C4)Br.C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.[Ca+2]

InChI

InChI=1S/C28H37BrN4O3.C10H16N2O8.Ca/c1-5-36-30-26(22-6-8-24(29)9-7-22)23-11-15-32(16-12-23)28(4)13-18-31(19-14-28)27(34)25-20(2)10-17-33(35)21(25)3;13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h6-10,17,23H,5,11-16,18-19H2,1-4H3;1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;;+2/b30-26-;;