2-[9-(carboxymethyl)-3,9-bis[2-(dimethylamino)-2-oxidanylidene-ethyl]-3,6,9-triazoniaspiro[5.5]undecan-3-yl]ethanoic acid; gadolinium(3+)

Systemtic Name: 2-[9-(carboxymethyl)-3,9-bis[2-(dimethylamino)-2-oxidanylidene-ethyl]-3,6,9-triazoniaspiro[5.5]undecan-3-yl]ethanoic acid; gadolinium(3+) Openeye Name: 2-[9-(carboxymethyl)-3,9-bis[2-(dimethylamino)-2-oxo-ethyl]-3,6,9-triazoniaspiro[5.5]undecan-3-yl]acetic acid; gadolinium(3+) CAS Name: 2-[9-(carboxymethyl)-3,9-bis[2-(dimethylamino)-2-oxoethyl]-3,6,9-triazoniaspiro[5.5]undecan-3-yl]acetic acid; gadolinium(3+) IUPAC Name: 2-[9-(carboxymethyl)-3,9-bis[2-(dimethylamino)-2-oxoethyl]-3,6,9-triazoniaspiro[5.5]undecan-3-yl]acetic acid; gadolinium(3+) Traditional Name: 2-[9-(carboxymethyl)-3,9-bis[2-(dimethylamino)-2-keto-ethyl]-3,6,9-triazoniaspiro[5.5]undecan-3-yl]acetic acid; gadolinium(3+) Formula: C20H38GdN5O6+6 MolecularWeight: 601.79562

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C(=O)C[N+]1(CC[N+]2(CC1)CC[N+](CC2)(CC(=O)N(C)C)CC(=O)O)CC(=O)O.[Gd+3]

Isomeric SMILES

CN(C)C(=O)C[N+]1(CC[N+]2(CC1)CC[N+](CC2)(CC(=O)N(C)C)CC(=O)O)CC(=O)O.[Gd+3]

InChI

InChI=1S/C20H36N5O6.Gd/c1-21(2)17(26)13-24(15-19(28)29)9-5-23(6-10-24)7-11-25(12-8-23,16-20(30)31)14-18(27)22(3)4;/h5-16H2,1-4H3;/q+1;+3/p+2