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Home> Hot Product Listed W   > W 77 (deodorant) (9CI)

W 77 (deodorant) (9CI)

Iupac Name:benzyl
4-[2-[[4-(2-aminoethoxy)phenyl]sulfonyl-methylamino]-3-(4-methoxyphenyl)
propyl]piperazine-1-carboxylate
CAS No.:118998-51-9
Molecular Weight:0
Molecular Formula:C31H40N4O6S (Products with the same molecular formula)
MOL File:118998-51-9.mol
Names and Identifiers
Synonyms

W 77W 77 (deodorant) (9CI)

Inchi
InChI=1/C31H40N4O6S/c1-33(42(37,38)30-14-12-29(13-15-30)40-21-16-32)27(22-25-8-10-28(39-2)11-9-25)23-34-17-19-35(20-18-34)31(36)41-24-26-6-4-3-5-7-26/h3-15,27H,16-24,32H2,1-2H3
Canonical Smiles
CN(C(CC1=CC=C(C=C1)OC)CN2CCN(CC2)C(=O)OCC3=CC=CC=C3)S(=O)(=O)C4=CC=C(C=C4)OCCN
Properties
Density
1.242g/cm3
Boiling Point
745.3°Cat760mmHg
Vapour
4.37E-22mmHg at 25°C
Refractive Index
1.597
Flash Point
404.5°C
Computational chemical data

Molecular Weight:596.7375 [g/mol]
Molecular Formula:C31H40N4O6S
XLogP3-AA:3.3
H-Bond Donor:1
H-Bond Acceptor:9
Rotatable Bond Count:14
Exact Mass:596.266856
MonoIsotopic Mass:596.266856
Topological Polar Surface Area:123
Heavy Atom Count:42
Formal Charge:0
Complexity:888
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:5
Feature 3D Donor Count:1
Feature 3D Cation Count:2
Feature 3D Ring Count:4
Effective Rotor Count:16.2
Conformer Sampling RMSD:1.4
CID Conformer Count:141