![CAS 104517-96-6 Ioversol Related Compound B (50 mg) (N,N’-bis(2,3-dihydroxypropyl)-5-[(N-(2-hydroxyethyl)-carbamoyl)methoxy]-2,4,6-triiodoisophthalamide) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/104517-96-6.gif)
CAS RN: 104517-96-6
Ioversol Related Compound B (50 mg) (N,N’-bis(2,3-dihydroxypropyl)-5-[(N-(2-hydroxyethyl)-carbamoyl)methoxy]-2,4,6-triiodoisophthalamide)
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260113 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS104517-96-6
- Purity/Analytical Methods: >99.0%
104517-96-6 / 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[2-(2-hydroxyethylamino)-2-oxoethoxy]-2,4,6-triiodobenzene-1,3-dicarboxamide
Ioversol related compound B | 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[2-(2-hydroxyethylamino)-2-oxoethoxy]-2,4,6-triiodobenzene-1,3-dicarboxamide | Ioversol Related Compound B (50 mg) (N,N'-bis(2,3-dihydroxypropyl)-5-[(N-(2-hydroxyethyl)-carbamoyl)methoxy]-2,4,6-triiodoisophthalamide)
Basic Information
CAS
104517-96-6
Multi CAS
No
Molecular Formula
C18H24I3N3O9
Molecular Weight
807.100000
Exact Mass
806.864700
SMILES
C(CO)NC(=O)COC1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I
InChI
InChI=1S/C18H24I3N3O9/c19-13-11(17(31)23-3-8(28)5-26)14(20)16(33-7-10(30)22-1-2-25)15(21)12(13)18(32)24-4-9(29)6-27/h8-9,25-29H,1-7H2,(H,22,30)(H,23,31)(H,24,32)
InChIKey
QDBZQPODJFKLML-UHFFFAOYSA-N
Synonyms
Ioversol related compound B
1-N,3-N-bis(2,3-dihydroxypropyl)-5-[2-(2-hydroxyethylamino)-2-oxoethoxy]-2,4,6-triiodobenzene-1,3-dicarboxamide
Ioversol Related Compound B (50 mg) (N,N'-bis(2,3-dihydroxypropyl)-5-[(N-(2-hydroxyethyl)-carbamoyl)methoxy]-2,4,6-triiodoisophthalamide)
N,N'-Bis(2,3-dihydroxypropyl)-5-[(N-(2-hydroxyethyl)-carbamoyl)methoxy]-2,4,6-triiodoisophthalamide
N,N'-Bis(2,3-dihydroxypropyl)-5-((N-(2-hydroxyethyl)-carbamoyl)methoxy)-2,4,6-triiodoisophthalamide
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
13
H-bond acceptors
9
H-bond donors
8
Molar refractivity
141.04
TPSA
197.68
LogP / Solubility
WLOGP
-1.85
MLOGP
-1.55
XLogP3
-1.5
Consensus LogP
-1.63
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.93
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.95
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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