1249
  Mrv0541 02231215212D          

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M  END
> <DATABASE_ID>
CHEM018370

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)N(CC(O)CN(C(C)=O)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C35H44I6N6O15/c1-13(52)46(30-26(38)20(32(59)42-3-15(54)9-48)24(36)21(27(30)39)33(60)43-4-16(55)10-49)7-19(58)8-47(14(2)53)31-28(40)22(34(61)44-5-17(56)11-50)25(37)23(29(31)41)35(62)45-6-18(57)12-51/h15-19,48-51,54-58H,3-12H2,1-2H3,(H,42,59)(H,43,60)(H,44,61)(H,45,62)

> <INCHI_KEY>
NBQNWMBBSKPBAY-UHFFFAOYSA-N

> <FORMULA>
C35H44I6N6O15

> <MOLECULAR_WEIGHT>
1550.1819

> <EXACT_MASS>
1549.713275288

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
111.45001253222995

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{N-[3-(N-{3,5-bis[(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl}acetamido)-2-hydroxypropyl]acetamido}-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

> <ALOGPS_LOGP>
-2.91

> <JCHEM_LOGP>
-2.0626308873333334

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.944537855828374

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.43394900991981

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1934730731083985

> <JCHEM_POLAR_SURFACE_AREA>
339.08999999999986

> <JCHEM_REFRACTIVITY>
277.1618999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iodixanol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Iodixanol

> <CAS>
92339-11-2

> <SYNONYMS>
1,3-Benzenedicarboxamide, 5,5'-[(2-hydroxy-1,3-propanediyl)bis(acetylimino)]bis[N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-

> <TYPES>
Human Neurotoxin

$$$$