2-[4-[2-[[3,5-bis(2-methylbutylcarbamoyl)phenyl]amino]-2-oxidanylidene-ethyl]-7,10-bis(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoate; gadolinium(3+)

Systemtic Name: 2-[4-[2-[[3,5-bis(2-methylbutylcarbamoyl)phenyl]amino]-2-oxidanylidene-ethyl]-7,10-bis(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoate; gadolinium(3+) Openeye Name: 2-[4-[2-[3,5-bis(2-methylbutylcarbamoyl)anilino]-2-oxo-ethyl]-7,10-bis(2-oxido-2-oxo-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate; gadolinium(3+) CAS Name: 2-[4-[2-[3,5-bis[(2-methylbutylamino)-oxomethyl]anilino]-2-oxoethyl]-7,10-bis(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate; gadolinium(3+) IUPAC Name: 2-[4-[2-[3,5-bis(2-methylbutylcarbamoyl)anilino]-2-oxoethyl]-7,10-bis(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate; gadolinium(3+) Traditional Name: 2-[4-[2-[3,5-bis(2-methylbutylcarbamoyl)anilino]-2-keto-ethyl]-7,10-bis(2-keto-2-oxido-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate; gadolinium(3+) Formula: C34H52GdN7O9 MolecularWeight: 860.06818

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)CNC(=O)C1=CC(=CC(=C1)NC(=O)CN2CCN(CCN(CCN(CC2)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)NCC(C)CC.[Gd+3]

Isomeric SMILES

CCC(C)CNC(=O)C1=CC(=CC(=C1)NC(=O)CN2CCN(CCN(CCN(CC2)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)NCC(C)CC.[Gd+3]

InChI

InChI=1S/C34H55N7O9.Gd/c1-5-24(3)18-35-33(49)26-15-27(34(50)36-19-25(4)6-2)17-28(16-26)37-29(42)20-38-7-9-39(21-30(43)44)11-13-41(23-32(47)48)14-12-40(10-8-38)22-31(45)46;/h15-17,24-25H,5-14,18-23H2,1-4H3,(H,35,49)(H,36,50)(H,37,42)(H,43,44)(H,45,46)(H,47,48);/q;+3/p-3