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Name |
Benzenesulfonic acid,4-[[bis[4-(dimethylamino)phenyl]methyl]amino]- |
EINECS | 256-326-0 |
CAS No. | 47654-02-4 | Density | 1.281 g/cm3 |
PSA | 81.26000 | LogP | 5.42060 |
Solubility | N/A | Melting Point |
N/A |
Formula | C23H27N3O3S | Boiling Point | N/A |
Molecular Weight | 425.552 | Flash Point | N/A |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
p-((Bis(4-(dimethylamino)phenyl)methyl)amino)benzenesulphonic acid; |
The Benzenesulfonic acid,4-[[bis[4-(dimethylamino)phenyl]methyl]amino]-, with the CAS registry number 47654-02-4, is also known as p-((Bis(4-(dimethylamino)phenyl)methyl)amino)benzenesulphonic acid. Its EINECS registry number is 256-326-0. This chemical's molecular formula is C23H27N3O3S and molecular weight is 425.5438. What's more, both its IUPAC name and systematic name are the same which is called 4-({Bis[4-(dimethylamino)phenyl]methyl}amino)benzenesulfonic acid.
Physical properties about Benzenesulfonic acid,4-[[bis[4-(dimethylamino)phenyl]methyl]amino]- are: (1)ACD/LogP: 3.79; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.99; (4)ACD/LogD (pH 7.4): 0.33; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.37; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 61.47 Å2; (13)Index of Refraction: 1.649; (14)Molar Refractivity: 121.05 cm3; (15)Molar Volume: 332.1 cm3; (16)Polarizability: 47.98×10-24 cm3; (17)Surface Tension: 59.2 dyne/cm; (18)Density: 1.281 g/cm3.
You can still convert the following datas into molecular structure:
(1) SMILES: O=S(=O)(O)c1ccc(cc1)NC(c2ccc(N(C)C)cc2)c3ccc(N(C)C)cc3
(2) InChI: InChI=1/C23H27N3O3S/c1-25(2)20-11-5-17(6-12-20)23(18-7-13-21(14-8-18)26(3)4)24-19-9-15-22(16-10-19)30(27,28)29/h5-16,23-24H,1-4H3,(H,27,28,29)
(3) InChIKey: GWNOPYKHUMPPBG-UHFFFAOYAB