Iocarmate meglumineProduct ingredient for Iocarmic acid
- Name
- Iocarmate meglumine
- Drug Entry
- Iocarmic acid
- Accession Number
- DBSALT002904
- Structure
Structure for Iocarmate meglumine (DBSALT002904)
- Synonyms
- Iocarmate meglumine
- External IDs
- DB 2041 / LM 280
- UNII
- 2303MD51O1
- CAS Number
- 54605-45-7
- Weight
- Average: 1644.301
Monoisotopic: 1643.77628 - Chemical Formula
- C38H54I6N6O18
- InChI Key
- HOBKVSAGFBYKRQ-VRWDCWMNSA-N
- InChI
- InChI=1S/C24H20I6N4O8.2C7H17NO5/c1-31-21(37)9-13(25)11(23(39)40)17(29)19(15(9)27)33-7(35)5-3-4-6-8(36)34-20-16(28)10(22(38)32-2)14(26)12(18(20)30)24(41)42;2*1-8-2-4(10)6(12)7(13)5(11)3-9/h3-6H2,1-2H3,(H,31,37)(H,32,38)(H,33,35)(H,34,36)(H,39,40)(H,41,42);2*4-13H,2-3H2,1H3/t;2*4-,5+,6+,7+/m.00/s1
- IUPAC Name
- bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol); 3-(5-{[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)phenyl]carbamoyl}pentanamido)-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid
- SMILES
- CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC(=O)C1=C(I)C(C(O)=O)=C(I)C(NC(=O)CCCCC(=O)NC2=C(I)C(C(O)=O)=C(I)C(C(=O)NC)=C2I)=C1I
- External Links
- ChemSpider
- 19961529
- ChEMBL
- CHEMBL3989542
- Predicted Properties
Property Value Source Water Solubility 0.00907 mg/mL ALOGPS logP 2.21 ALOGPS logP 6.4 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 1.83 Chemaxon pKa (Strongest Basic) -1.4 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 191 Å2 Chemaxon Rotatable Bond Count 23 Chemaxon Refractivity 211.93 m3·mol-1 Chemaxon Polarizability 81.04 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon