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CAS 2311980-68-2 IR 754 Carboxylic Acid molecular structure lightbox
CAS RN: 2311980-68-2

IR 754 Carboxylic Acid

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3 package records0 with current stock1 grade group
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Batchno.20251110 100mg Out of stock Inquiry
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  • Product code: ICTC3693
  • Purity/Analytical Methods: >80.0%(HPLC)
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2311980-68-2 / 5-(1,3,3-trimethylindol-1-ium-2-yl)-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]penta-2,4-dienoic acid iodide

Standard CAS: 2311980-68-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2311980-68-2
Multi CAS
No
Molecular Formula
C30H33IN2O2
Molecular Weight
580.500000
Exact Mass
580.158680
SMILES
CC1(C2=CC=CC=C2[N+](=C1C=CC=C(C=CC=C3C(C4=CC=CC=C4N3C)(C)C)C(=O)O)C)C.[I-]
InChI
InChI=1S/C30H32N2O2.HI/c1-29(2)22-15-7-9-17-24(22)31(5)26(29)19-11-13-21(28(33)34)14-12-20-27-30(3,4)23-16-8-10-18-25(23)32(27)6;/h7-20H,1-6H3;1H
InChIKey
HQLOWBTYMQEOKX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.27
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
140.27
TPSA
43.55

LogP / Solubility

WLOGP
3.13
MLOGP
2.8
XLogP3
3.13
Consensus LogP
3.02
Log S (ESOL)
-5.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.63
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.04

Drug-likeness / Medicinal Chemistry

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

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