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26090-52-8 | Benzoic acid, 3,3'-[(1,7-dioxo-1,7-heptanediyl)diimino]bis[2,4,6-triiodo-5-[(2-oxo-1-pyrrolidinyl)methyl]- (9CI)
CAS No: 26090-52-8 Catalog No: AG002RM7 MDL No:
Product Description
Catalog Number:
AG002RM7
Chemical Name:
Benzoic acid, 3,3'-[(1,7-dioxo-1,7-heptanediyl)diimino]bis[2,4,6-triiodo-5-[(2-oxo-1-pyrrolidinyl)methyl]- (9CI)
CAS Number:
26090-52-8
Molecular Formula:
C31H30I6N4O8
Molecular Weight:
1348.0187
IUPAC Name:
3-[[7-[3-carboxy-2,4,6-triiodo-5-[(2-oxopyrrolidin-1-yl)methyl]anilino]-7-oxoheptanoyl]amino]-2,4,6-triiodo-5-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid
InChI:
InChI=1S/C31H30I6N4O8/c32-22-14(12-40-10-4-8-18(40)44)24(34)28(26(36)20(22)30(46)47)38-16(42)6-2-1-3-7-17(43)39-29-25(35)15(13-41-11-5-9-19(41)45)23(33)21(27(29)37)31(48)49/h1-13H2,(H,38,42)(H,39,43)(H,46,47)(H,48,49)
InChI Key:
XDBXTDURSCEOFR-UHFFFAOYSA-N
SMILES:
O=C(Nc1c(I)c(CN2CCCC2=O)c(c(c1I)C(=O)O)I)CCCCCC(=O)Nc1c(I)c(CN2CCCC2=O)c(c(c1I)C(=O)O)I
Properties
Complexity:
1170
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1347.633g/mol
Formal Charge:
0
Heavy Atom Count:
49
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
1348.028g/mol
Monoisotopic Mass:
1347.633g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
173A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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