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CAS 115534-33-3 TMA-DPH molecular structure lightbox
CAS RN: 115534-33-3

TMA-DPH

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251023 1mg In stock Shanghai, Shandong, Chongqing, Hebei Inquiry
Batchno.20260117 25mg Out of stock 5-7 business days Inquiry
Batchno.20250520 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS115534-33-3
  • Purity/Analytical Methods: >99.0%
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115534-33-3 / 4-methylbenzenesulfonate;trimethyl-[4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]phenyl]azanium

orb1307152 | SCHEMBL12479058 | DB-081151

Standard CAS: 115534-33-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
115534-33-3
Multi CAS
Yes
Molecular Formula
C28H31NO3S
Molecular Weight
461.600000
Exact Mass
461.202465
SMILES
CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+](C)(C)C1=CC=C(C=C1)/C=C/C=C/C=C/C2=CC=CC=C2
InChI
InChI=1S/C21H24N.C7H8O3S/c1-22(2,3)21-17-15-20(16-18-21)14-8-5-4-7-11-19-12-9-6-10-13-19;1-6-2-4-7(5-3-6)11(8,9)10/h4-18H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b5-4+,11-7+,14-8+;
InChIKey
ZKARERKEBVSZCX-VMDDUYISSA-M
Synonyms
orb1307152 SCHEMBL12479058 DB-081151 N,N,N-trimethyl-4-(6-phenyl-1,3,5-hexatrien-1-yl)phenylammonium 4-toluenesulfonate

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.14
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
138.8
TPSA
57.2

LogP / Solubility

WLOGP
6.07
MLOGP
5.37
XLogP3
6.07
Consensus LogP
5.84
Log S (ESOL)
-6.53
Class (ESOL)
Insoluble
Log S (Ali)
-7.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.41
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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