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CAS 209518-16-1 N,N-Bis(4-sulfobutyl)-3,5-dimethylaniline disodium salt molecular structure lightbox
CAS RN: 209518-16-1

N,N-Bis(4-sulfobutyl)-3,5-dimethylaniline disodium salt

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250813 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai, Guangdong, Shandong Inquiry
  • Product code: starshine_CAS209518-16-1
  • Purity/Analytical Methods: >99.0%
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209518-16-1 / disodium;4-[3,5-dimethyl-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate

Standard CAS: 209518-16-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
209518-16-1
Multi CAS
No
Molecular Formula
C16H25NNa2O6S2
Molecular Weight
437.500000
Exact Mass
437.091868
SMILES
CC1=CC(=CC(=C1)N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-])C.[Na+].[Na+]
InChI
InChI=1S/C16H27NO6S2.2Na/c1-14-11-15(2)13-16(12-14)17(7-3-5-9-24(18,19)20)8-4-6-10-25(21,22)23;;/h11-13H,3-10H2,1-2H3,(H,18,19,20)(H,21,22,23);;/q;2*+1/p-2
InChIKey
SXHBILQYQWZSIW-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
11
H-bond acceptors
7
Molar refractivity
95.73
TPSA
117.64

LogP / Solubility

WLOGP
-4.23
MLOGP
-3.7
XLogP3
-4.23
Consensus LogP
-4.05
Log S (ESOL)
0.67
Class (ESOL)
Highly soluble
Log S (Ali)
-0.09
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.31
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.39

Drug-likeness / Medicinal Chemistry

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

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