770691-21-9
GADOBUTROL
Name
GADOBUTROL
Formula
C18 H31 N4 O9 . Gd
MolWeight
604.712
1Identification
【Name】
GADOBUTROL
【CAS】
【MDL】
MFCD00867283
【English Synonyms】
【Formula】
C18 H31 N4 O9 . Gd
【MolWeight】
604.712
【Inchi】
InChI=1S/C18H34N4O9.Gd/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31;/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31);/q;+3/p-3/t14-,15-;/m1./s1
【InChIKey】
InChIKey=ZPDFIIGFYAHNSK-CTHHTMFSSA-K
【SMILES】
C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])[C@H](CO)[C@@H](CO)O)CC(=O)[O-].[Gd+3]
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:3
H bond acceptor:13
XLogP3:-6.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
GADOBUTROL.cml
Quick Release
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