Ioxilan

CAT: 0572-TRC-I737500-50MGSize: 50 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-I737500-50MGSize:50 mg

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CAS Number

107793-72-6

Synonyms

1,3-Benzenedicarboxamide, 5-[acetyl(2,3-dihydroxypropyl)amino]-N1-(2,3-dihydroxypropyl)-N3-(2-hydroxyethyl)-2,4,6-triiodo-; 1,3-Benzenedicarboxamide, 5-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-N'-(2-hydroxyethyl)-2,4,6-triiodo- (9CI); 5-[Acetyl(2,3-dihydroxypropyl)amino]-N1-(2,3-dihydroxypropyl)-N3-(2-hydroxyethyl)-2,4,6-triiodo-1,3-benzenedicarboxamide; Ioxilan; Ioxitol; Oxilan 300

Hazard Statement

No Data Available

Smiles

CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I

Molecular Formula

C18 H24 I3 N3 O8

Molecular Weight

791.11

InChI

InChI=1S/C18H24I3N3O8/c1-8(28)24(5-10(30)7-27)16-14(20)11(17(31)22-2-3-25)13(19)12(15(16)21)18(32)23-4-9(29)6-26/h9-10,25-27,29-30H,2-7H2,1H3,(H,22,31)(H,23,32)

Additionnal Information

IUPAC name: 5-[acetyl(2,3-dihydroxypropyl)amino]-1-N-(2,3-dihydroxypropyl)-3-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

Shipping Conditions

Room Temperature

Chemical Information

Ioxilan

Ioxilan is an amidobenzoic acid.

CAS Number	107793-72-6
PubChem CID	3743
IUPAC Name	5-[acetyl(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
Molecular Formula	C18H24I3N3O8
Molecular Weight	791.1
XLogP	-2.4
Topological Polar Surface Area	180
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	11
Heavy Atom Count	32
Formal Charge	0
Complexity	647

SMILES

CC(=O)N(CC(CO)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCCO)I

InChI

InChI=1S/C18H24I3N3O8/c1-8(28)24(5-10(30)7-27)16-14(20)11(17(31)22-2-3-25)13(19)12(15(16)21)18(32)23-4-9(29)6-26/h9-10,25-27,29-30H,2-7H2,1H3,(H,22,31)(H,23,32)

InChIKey

UUMLTINZBQPNGF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 107793-72-6

CID: 3743

Formula: C18H24I3N3O8

MW: 791.1

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	791.1
XLogP3	-2.4
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	11
Exact Mass	790.8698
Monoisotopic Mass	790.8698
Topological Polar Surface Area	180 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	647
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
MBS5756036	Ioxilan
HY-109513R	Ioxilan (Standard)
sc-489294	Ioxilan-d4

Ioxilan

Chemical Information

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