Products 2678579-76-3
CAS 2678579-76-3 is the registry number for Gd-NMC-3. Offered by: MedChemExpress. Available pack sizes: Get quote.
Dioxidanium;2-[4,7-bis(carboxylatomethyl)-10-[2-[4-[[2-[7-[3,3-dimethyl-1-(4-sulfonatobutyl)-5-[4-[[2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butylcarbamoyl]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-carbonyl]amino]butylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;bis(gadolinium(3+));hydron (CAS 2678579-76-3) is a chemical compound with the molecular formula C77H116Gd2N14O24S2+2 and a molecular weight of 2000.5 g/mol. IUPAC name: dioxidanium;2-[4,7-bis(carboxylatomethyl)-10-[2-[4-[[2-[7-[3,3-dimethyl-1-(4-sulfonatobutyl)-5-[4-[[2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butylcarbamoyl]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-carbonyl]amino]butylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;bis(gadolinium(3+));hydron. InChIKey: CAKQTBHQLABORX-UHFFFAOYSA-J.
| Molecular formula | C77H116Gd2N14O24S2+2 |
|---|---|
| Molecular weight | 2000.5 g/mol |
| IUPAC name | dioxidanium;2-[4,7-bis(carboxylatomethyl)-10-[2-[4-[[2-[7-[3,3-dimethyl-1-(4-sulfonatobutyl)-5-[4-[[2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butylcarbamoyl]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-carbonyl]amino]butylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;bis(gadolinium(3+));hydron |
| InChIKey | CAKQTBHQLABORX-UHFFFAOYSA-J |
| SMILES | [H+].CC1(C2=C(C=CC(=C2)C(=O)NCCCCNC(=O)CN3CCN(CCN(CCN(CC3)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])[N+](=C1C=CC=CC=CC=C4C(C5=C(N4CCCCS(=O)(=O)[O-])C=CC(=C5)C(=O)NCCCCNC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])(C)C)CCCCS(=O)(=O)[O-])C.[OH3+].[OH3+].[Gd+3].[Gd+3] |
Computed by PubChem (NCBI)
Synonyms:
orb1942438