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CAS 114458-99-0 Tetramethylrhodamine-5-iodoacetamidedihydroiodide(5-TMRIA) molecular structure lightbox
CAS RN: 114458-99-0

Tetramethylrhodamine-5-iodoacetamidedihydroiodide(5-TMRIA)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260420 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS114458-99-0
  • Purity/Analytical Methods: >99.0%
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114458-99-0 / 6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-(2-iodoacetyl)iminocyclohexa-1,4-diene-1-carboxylic acid

Tetramethylrhodamine-5-iodoacetamide | Tetramethylrhodamine-5-iodoacetamidedihydroiodide(5-TMRIA) | 6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-(2-iodoacetyl)iminocyclohexa-1,4-diene-1-carboxylic acid

Standard CAS: 114458-99-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
114458-99-0
Multi CAS
Yes
Molecular Formula
C26H24IN3O4
Molecular Weight
569.400000
Exact Mass
569.081150
SMILES
CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=NC(=O)CI)C=C3C(=O)O)C4=C(O2)C=C(C=C4)N(C)C
InChI
InChI=1S/C26H24IN3O4/c1-29(2)16-6-9-19-22(12-16)34-23-13-17(30(3)4)7-10-20(23)25(19)18-8-5-15(28-24(31)14-27)11-21(18)26(32)33/h5-13H,14H2,1-4H3,(H,32,33)
InChIKey
UONQCTUIVAFVBI-UHFFFAOYSA-N
Synonyms
Tetramethylrhodamine-5-iodoacetamide Tetramethylrhodamine-5-iodoacetamidedihydroiodide(5-TMRIA) 6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-(2-iodoacetyl)iminocyclohexa-1,4-diene-1-carboxylic acid Rho-IA 5-?TMRIA

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
143.82
TPSA
82.44

LogP / Solubility

WLOGP
4.71
MLOGP
4.19
XLogP3
3.8
Consensus LogP
4.23
Log S (ESOL)
-6.33
Class (ESOL)
Insoluble
Log S (Ali)
-7.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.75
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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