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CAS 1268449-00-8 1H-lMidazoliuM,2-[[(4S,5S)-1,3-diMiethyl-4,5-diphenyl-2-iMidazolinydene]aMino]-4,5-dihydro-1,3-diMethyl-4,5-diphenyl-,choride(1:1),(4S,5S)- molecular structure lightbox
CAS RN: 1268449-00-8

1H-lMidazoliuM,2-[[(4S,5S)-1,3-diMiethyl-4,5-diphenyl-2-iMidazolinydene]aMino]-4,5-dihydro-1,3-diMethyl-4,5-diphenyl-,choride(1:1),(4S,5S)-

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2 package records0 with current stock2 grade groups
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Batchno.20250630 50mg Out of stock Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260409 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1268449-00-8
  • Purity/Analytical Methods: >99.0%
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1268449-00-8 / (4S,5S)-N-[(4S,5S)-1,3-dimethyl-4,5-diphenyl-4,5-dihydroimidazol-1-ium-2-yl]-1,3-dimethyl-4,5-diphenylimidazolidin-2-imine chloride

Standard CAS: 1268449-00-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1268449-00-8
Multi CAS
No
Molecular Formula
C34H36ClN5
Molecular Weight
550.100000
Exact Mass
549.265924
SMILES
CN1[C@H]([C@@H](N(C1=NC2=[N+]([C@H]([C@@H](N2C)C3=CC=CC=C3)C4=CC=CC=C4)C)C)C5=CC=CC=C5)C6=CC=CC=C6.[Cl-]
InChI
InChI=1S/C34H36N5.ClH/c1-36-29(25-17-9-5-10-18-25)30(26-19-11-6-12-20-26)37(2)33(36)35-34-38(3)31(27-21-13-7-14-22-27)32(39(34)4)28-23-15-8-16-24-28;/h5-24,29-32H,1-4H3;1H/q+1;/p-1/t29-,30-,31-,32-;/m0./s1
InChIKey
CVYATYGJOLWHQJ-WYDLTDSDSA-M

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
24
Fraction Csp3
0.24
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
158.65
TPSA
25.09

LogP / Solubility

WLOGP
3.13
MLOGP
2.8
XLogP3
3.13
Consensus LogP
3.02
Log S (ESOL)
-5.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.32
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)
-3.85

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
7.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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