N1,N3-bis(2,3-dihydroxypropyl)-5-acetamido-2,4,6-triiodobenzene-1,3-dicarboxamide

N1,N3-bis(2,3-dihydroxypropyl)-5-acetamido-2,4,6-triiodobenzene-1,3-dicarboxamide

CAS: 31127-80-7

Formula: C16H20I3N3O7

SMILES: CC(=O)NC1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I

IUPAC: N1,N3-bis(2,3-dihydroxypropyl)-5-acetamido-2,4,6-triiodobenzene-1,3-dicarboxamide

InChI: InChI=1/C16H20I3N3O7/c1-6(25)22-14-12(18)9(15(28)20-2-7(26)4-23)11(17)10(13(14)19)16(29)21-3-8(27)5-24/h7-8,23-24,26-27H,2-5H2,1H3,(H,20,28)(H,21,29)(H,22,25)

Composition: C (25.72%), H (2.70%), I (50.96%), N (5.62%), O (14.99%)

Molar Mass: 747.063

Atom Count: 49

Heavy Atom Count: 29

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	2
Exact Mass	746.84353
Formal Charge	0
FSP3	0.44
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	7
InChIKey	BHCBLTRDEYPMFZ-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity	133.47
Topological Polar Surface Area	168.22
Polarizability	51.02
Ring Count	1
Rotatable Bond Count	9

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