calcobutrol sodium (Q27286665)

UNII-PO5286589K component YZRJMLDIJKMCBB-FXUMYAARSA-K (English)

14 October 2016

chemical formula

C₁₈H₃₁CaN₄NaO₉

1 reference

UNII-PO5286589K component YZRJMLDIJKMCBB-FXUMYAARSA-K (English)

14 October 2016

canonical SMILES

C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])C(CO)C(CO)O)CC(=O)[O-].[Na+].[Ca+2]

1 reference

UNII-PO5286589K component YZRJMLDIJKMCBB-FXUMYAARSA-K (English)

14 October 2016

isomeric SMILES

C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])[C@H](CO)[C@@H](CO)O)CC(=O)[O-].[Na+].[Ca+2]

1 reference

UNII-PO5286589K component YZRJMLDIJKMCBB-FXUMYAARSA-K (English)

InChI=1S/C18H34N4O9.Ca.Na/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;+2;+1/p-3/t14-,15-;;/m1../s1

14 October 2016

Identifiers

InChI

1 reference

UNII-PO5286589K component YZRJMLDIJKMCBB-FXUMYAARSA-K (English)

YZRJMLDIJKMCBB-FXUMYAARSA-K

14 October 2016

InChIKey

1 reference

UNII-PO5286589K component YZRJMLDIJKMCBB-FXUMYAARSA-K (English)

14 October 2016

1 reference

Calcium sodium 2,2',2''-{10-[(2R,3S)-1,3,4-trihydroxy-2-butanyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triyl}triacetate (1:1:1) (English)

14 October 2016

2 references

UNII-PO5286589K component YZRJMLDIJKMCBB-FXUMYAARSA-K (English)

matched by identifier from

14 October 2016

InChIKey

YZRJMLDIJKMCBB-FXUMYAARSA-K

1 reference

2 references

Global Substance Registration System

UNII

PO5286589K

calcobutrol sodium (English)