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CAS 2156-29-8 2-DI-1-ASP molecular structure lightbox
CAS RN: 2156-29-8

2-DI-1-ASP

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  • Product code: starshine_CAS2156-29-8
  • Purity/Analytical Methods: >99.0%
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2156-29-8 / N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline iodide

Standard CAS: 2156-29-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
2156-29-8
Multi CAS
No
Molecular Formula
C16H19IN2
Molecular Weight
366.240000
Exact Mass
366.059300
SMILES
C[N+]1=CC=CC=C1/C=C/C2=CC=C(C=C2)N(C)C.[I-]
InChI
InChI=1S/C16H19N2.HI/c1-17(2)15-10-7-14(8-11-15)9-12-16-6-4-5-13-18(16)3;/h4-13H,1-3H3;1H/q+1;/p-1
InChIKey
XPOIQAIBZGSIDD-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
77.32
TPSA
7.12

LogP / Solubility

WLOGP
-0.25
MLOGP
-0.2
XLogP3
-0.25
Consensus LogP
-0.23
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.19
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.13

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
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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