CAS 14187-31-6 1,1′-DIETHYL-2,2′-DICARBOCYANINE IODIDE molecular structure

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CAS RN: 14187-31-6

1,1′-DIETHYL-2,2′-DICARBOCYANINE IODIDE

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Batchno.20250825	100mg	In stock	Inquiry
Batchno.20250306	250mg	Out of stock	Inquiry

Product code: starshine_CAS14187-31-6
Purity/Analytical Methods: >99.0%

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14187-31-6 / (2E)-1-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-2-yl)penta-2,4-dienylidene]quinoline iodide

Standard CAS: 14187-31-6 Multi CAS: No

Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS

14187-31-6

Multi CAS

Molecular Formula

C27H27IN2

Molecular Weight

506.400000

Exact Mass

506.121900

SMILES

CCN1/C(=C/C=C/C=C/C2=[N+](C3=CC=CC=C3C=C2)CC)/C=CC4=CC=CC=C41.[I-]

InChI

InChI=1S/C27H27N2.HI/c1-3-28-24(20-18-22-12-8-10-16-26(22)28)14-6-5-7-15-25-21-19-23-13-9-11-17-27(23)29(25)4-2;/h5-21H,3-4H2,1-2H3;1H/q+1;/p-1

InChIKey

ZFYDGPJXMYCXNV-UHFFFAOYSA-M

Physical Properties

Physical Description

Solid

State

Solid

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.15

Rotatable bonds

H-bond acceptors

Molar refractivity

124.57

TPSA

7.12

LogP / Solubility

WLOGP

3.16

MLOGP

2.82

XLogP3

3.16

Consensus LogP

3.05

Log S (ESOL)

-5.03

Class (ESOL)

Slightly soluble

Log S (Ali)

-5.99

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-6.17

Class (SILICOS-IT)

Insoluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

-3.57

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

PAINS alerts

Brenk alerts

Leadlikeness

Synthetic Accessibility

Safety & Transport

Pictogram(s)

Irritant

Signal

Warning

GHS Hazard Statements

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

Precautionary Statement Codes

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501