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CAS 114041-00-8 4-(4-(DIHEXADECYLAMINO)STYRYL)-N-METHYLPYRIDINIUM IODIDE molecular structure lightbox
CAS RN: 114041-00-8

4-(4-(DIHEXADECYLAMINO)STYRYL)-N-METHYLPYRIDINIUM IODIDE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250821 5mg / 50mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS114041-00-8
  • Purity/Analytical Methods: >99.0%
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114041-00-8 / N,N-dihexadecyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline iodide

SCHEMBL554666 | orb1944589 | DB-252685

Standard CAS: 114041-00-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
114041-00-8
Multi CAS
Yes
Molecular Formula
C46H79IN2
Molecular Weight
787.000000
Exact Mass
786.528800
SMILES
CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C1=CC=C(C=C1)/C=C/C2=CC=[N+](C=C2)C.[I-]
InChI
InChI=1S/C46H79N2.HI/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-40-48(41-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)46-36-34-44(35-37-46)32-33-45-38-42-47(3)43-39-45;/h32-39,42-43H,4-31,40-41H2,1-3H3;1H/q+1;/p-1
InChIKey
YPGZWUVVEWKKDQ-UHFFFAOYSA-M
Synonyms
SCHEMBL554666 orb1944589 DB-252685 E79399 4-(4-dihexadecylamino-styryl)-N-methylpyridinium iodide

Computed Properties

Structural Parameters

Heavy atom count
49
Aromatic heavy atom count
12
Fraction Csp3
0.72
Rotatable bonds
33
H-bond acceptors
1
Molar refractivity
215.82
TPSA
7.12

LogP / Solubility

WLOGP
11.45
MLOGP
10.15
XLogP3
11.45
Consensus LogP
11.02
Log S (ESOL)
-9.94
Class (ESOL)
Insoluble
Log S (Ali)
-14.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.24
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.61

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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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