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26090-50-6 | Benzoic acid, 3,3'-[(1,9-dioxo-1,9-nonanediyl)diimino]bis[2,4,6-triiodo-5-[(2-oxo-1-pyrrolidinyl)methyl]- (9CI)
CAS No: 26090-50-6 Catalog No: AG002RM8 MDL No:
Product Description
Catalog Number:
AG002RM8
Chemical Name:
Benzoic acid, 3,3'-[(1,9-dioxo-1,9-nonanediyl)diimino]bis[2,4,6-triiodo-5-[(2-oxo-1-pyrrolidinyl)methyl]- (9CI)
CAS Number:
26090-50-6
Molecular Formula:
C33H34I6N4O8
Molecular Weight:
1376.0719
IUPAC Name:
3-[[9-[3-carboxy-2,4,6-triiodo-5-[(2-oxopyrrolidin-1-yl)methyl]anilino]-9-oxononanoyl]amino]-2,4,6-triiodo-5-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid
InChI:
InChI=1S/C33H34I6N4O8/c34-24-16(14-42-12-6-10-20(42)46)26(36)30(28(38)22(24)32(48)49)40-18(44)8-4-2-1-3-5-9-19(45)41-31-27(37)17(15-43-13-7-11-21(43)47)25(35)23(29(31)39)33(50)51/h1-15H2,(H,40,44)(H,41,45)(H,48,49)(H,50,51)
InChI Key:
UIXGQHGQJYKCFU-UHFFFAOYSA-N
SMILES:
O=C(Nc1c(I)c(CN2CCCC2=O)c(c(c1I)C(=O)O)I)CCCCCCCC(=O)Nc1c(I)c(CN2CCCC2=O)c(c(c1I)C(=O)O)I
Properties
Complexity:
1210
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1375.664g/mol
Formal Charge:
0
Heavy Atom Count:
51
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
1376.082g/mol
Monoisotopic Mass:
1375.664g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
173A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.9
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