Standard Compound Records

Database Entry: cq_09172

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Metrizamide
Synonyms:Metrizamide;31112-62-6;C12741;3-acetamido-5-(acetyl-methyl-amino)-2,4,6-triiodo-N-[(3R,4R,5R,6S)-2,4,5-trihydroxy-6-methylol-tetrahydropyran-3-yl]benzamide;3-acetamido-5-(ethanoyl-methyl-amino)-2,4,6-triiodo-N-[(3R,4R,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide;3-acetamido-5-(acetyl-methyl-amino)-2,4,6-triiodo-N-[(3R,4R,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide;3-acetamido-5-(acetyl-methyl-amino)-2,4,6-triiodo-N-[(3R,4R,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]benzamide
Molecular Weight:789.09599
Formula:C18H22I3N3O8
CAS:31112-62-6
Isomeric SMILES:CC(=O)NC1=C(C(=C(C(=C1I)C(=O)N[C@@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O)I)N(C)C(=O)C)I
Canonical SMILES:CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NC2C(C(C(OC2O)CO)O)O)I)N(C)C(=O)C)I
InChI:InChI=1/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7-,13-,15-,16-,18+/m1/s1
Experimental Water Solubility:5E+005 mg/L [MERCK INDEX (1996)]
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):-1.89 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):5.38 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C12741
PubChem SID:583130
PubChem CID:443944
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1474041,10,11,121122.9N_AN_AN_A
2C1484142,13,14,152220.4N_AN_AN_A
3C1463936,7,8,93328.3N_AN_AN_A
4C2494253,29,16,174462.2N_AN_AN_A
5C4453838,39,4088149.0N_AN_AN_A
6C4433638,37,341212142.5N_AN_AN_A
7C4443739,37,361414144.5N_AN_AN_A
8C4383145,43,249988.2N_AN_AN_A
9C4393245,44,25101088.2N_AN_AN_A
10C4373043,44,23111197.0N_AN_AN_A
11C3534649,51,33,217777.1N_AN_AN_A
12C3544752,50,35,22131359.7N_AN_AN_A
13C3514453,52,31,19151572.6N_AN_AN_A
14C3524554,51,32,20161671.0N_AN_AN_A
15C3504354,30,33,18181891.8N_AN_AN_A
16C4413447,34,2755169.0N_AN_AN_A
17C4423548,36,2866170.0N_AN_AN_A
18C4403345,35,261717167.0N_AN_AN_A
19N342743,41,52222N_AN_AN_AN_A
20N352854,40,62323N_AN_AN_AN_A
21N362946,44,422424N_AN_AN_AN_A
22O292249,12525N_AN_AN_AN_A
23O312451,32828N_AN_AN_AN_A
24O322552,42929N_AN_AN_AN_A
25O302350,23131N_AN_AN_AN_A
26O2720412626N_AN_AN_AN_A
27O2821422727N_AN_AN_AN_A
28O2619403030N_AN_AN_AN_A
29O332653,503232N_AN_AN_AN_A
30I2417381919N_AN_AN_AN_A
31I2518392020N_AN_AN_AN_A
32I2316372121N_AN_AN_AN_A
33H10847N_AN_A2.02N_AN_AN_A
34H11847N_AN_A2.02N_AN_AN_A
35H12847N_AN_A2.02N_AN_AN_A
36H13948N_AN_A2.02N_AN_AN_A
37H14948N_AN_A2.02N_AN_AN_A
38H15948N_AN_A2.02N_AN_AN_A
39H7746N_AN_A2.78N_AN_AN_A
40H8746N_AN_A2.78N_AN_AN_A
41H9746N_AN_A2.78N_AN_AN_A
42H161049N_AN_A3.535N_AN_AN_A
43H171049N_AN_A3.785N_AN_AN_A
44H211453N_AN_A3.76N_AN_AN_A
45H221554N_AN_A3.86N_AN_AN_A
46H191251N_AN_A3.4N_AN_AN_A
47H201352N_AN_A4.03N_AN_AN_A
48H181150N_AN_A5.95N_AN_AN_A
49H5534N_AN_A9.995N_AN_AN_A
50H6635N_AN_A8.07N_AN_AN_A
51H1129N_AN_A4.78N_AN_AN_A
52H3331N_AN_A4.81N_AN_AN_A
53H4432N_AN_A4.81N_AN_AN_A
54H2230N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:788.854093699
C13N14 Mass data:806.914480779
C12N15 Mass data:791.845198378
C13N15 Mass data:809.905585459

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: drug