CAS RN: 1044537-70-3
N,N-Bis-(4-sulfobutyl)-3-methylaniline Disodium Salt
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- Product code: starshine_CAS1044537-70-3
- Purity/Analytical Methods: >99.0%
1044537-70-3 / disodium;4-[3-methyl-N-(4-sulfonatobutyl)anilino]butane-1-sulfonate
Sodium 4,4'-(m-tolylazanediyl)bis(butane-1-sulfonate) | todb | N,N-BIS(4-SULFOBUTYL)-3-METHYLANILINE,DISODIUMSALT
Basic Information
CAS
1044537-70-3
Multi CAS
No
Molecular Formula
C15H23NNa2O6S2
Molecular Weight
423.500000
Exact Mass
423.076218
SMILES
CC1=CC(=CC=C1)N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-].[Na+].[Na+]
InChI
InChI=1S/C15H25NO6S2.2Na/c1-14-7-6-8-15(13-14)16(9-2-4-11-23(17,18)19)10-3-5-12-24(20,21)22;;/h6-8,13H,2-5,9-12H2,1H3,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2
InChIKey
DPXDJGUFSPAFJZ-UHFFFAOYSA-L
Synonyms
Sodium 4,4'-(m-tolylazanediyl)bis(butane-1-sulfonate)
todb
N,N-BIS(4-SULFOBUTYL)-3-METHYLANILINE,DISODIUMSALT
MFCD09264685
C15H23NNa2O6S2
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
11
H-bond acceptors
7
Molar refractivity
90.99
TPSA
117.64
LogP / Solubility
WLOGP
-4.54
MLOGP
-3.97
XLogP3
-4.54
Consensus LogP
-4.35
Log S (ESOL)
0.95
Class (ESOL)
Highly soluble
Log S (Ali)
0.25
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.04
Class (SILICOS-IT)
Highly 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)
-8.53
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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