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13013-78-0 | Isophthalamic acid, 5,5'-(terephthaloyldiimino)bis[2,4,6-triiodo-N-methyl- (7CI,8CI)
CAS No: 13013-78-0 Catalog No: AG000U28 MDL No:
Product Description
Catalog Number:
AG000U28
Chemical Name:
Isophthalamic acid, 5,5'-(terephthaloyldiimino)bis[2,4,6-triiodo-N-methyl- (7CI,8CI)
CAS Number:
13013-78-0
Molecular Formula:
C26H16I6N4O8
Molecular Weight:
1273.8541
IUPAC Name:
3-[[4-[[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)phenyl]carbamoyl]benzoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid
InChI:
InChI=1S/C26H16I6N4O8/c1-33-23(39)9-13(27)11(25(41)42)17(31)19(15(9)29)35-21(37)7-3-5-8(6-4-7)22(38)36-20-16(30)10(24(40)34-2)14(28)12(18(20)32)26(43)44/h3-6H,1-2H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)(H,41,42)(H,43,44)
InChI Key:
DMBFAHBQOUZNMT-UHFFFAOYSA-N
SMILES:
CNC(=O)c1c(I)c(NC(=O)c2ccc(cc2)C(=O)Nc2c(I)c(C(=O)O)c(c(c2I)C(=O)NC)I)c(c(c1I)C(=O)O)I
Properties
Complexity:
1060
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1273.524g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
1273.861g/mol
Monoisotopic Mass:
1273.524g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
191A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.1
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