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119584-98-4 | Benzoic acid, 2,4-dichloro-, 2-(2,4-dichlorophenyl)-4-(hexahydro-1H-azepin-1-yl)butyl ester, hydrochloride (1:1)
CAS No: 119584-98-4 Catalog No: AG000IZH MDL No:
Product Description
Catalog Number:
AG000IZH
Chemical Name:
Benzoic acid, 2,4-dichloro-, 2-(2,4-dichlorophenyl)-4-(hexahydro-1H-azepin-1-yl)butyl ester, hydrochloride (1:1)
CAS Number:
119584-98-4
Molecular Formula:
C23H26Cl5NO2
Molecular Weight:
525.7230
IUPAC Name:
[4-(azepan-1-yl)-2-(2,4-dichlorophenyl)butyl] 2,4-dichlorobenzoate;hydrochloride
InChI:
InChI=1S/C23H25Cl4NO2.ClH/c24-17-5-7-19(21(26)13-17)16(9-12-28-10-3-1-2-4-11-28)15-30-23(29)20-8-6-18(25)14-22(20)27;/h5-8,13-14,16H,1-4,9-12,15H2;1H
InChI Key:
OGPXHINOGMFDLA-UHFFFAOYSA-N
SMILES:
Clc1ccc(c(c1)Cl)C(COC(=O)c1ccc(cc1Cl)Cl)CCN1CCCCCC1.Cl
Properties
Complexity:
529
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
525.038g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
525.716g/mol
Monoisotopic Mass:
523.041g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
29.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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