1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate;naphthalene-2-sulfonic acid

2.1.2 InChI

InChI=1S/C22H29NO2.C10H8O3S/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h6-15,18H,5,16-17H2,1-4H3;1-7H,(H,11,12,13)

2.1.3 InChI Key

VZPXFHVJUUSVLH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C.C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Levopropoxyphennapsilat

2. Prestwick0_001054

3. Prestwick1_001054

4. Prestwick2_001054

5. Prestwick3_001054

6. Bspbio_001008

7. Spbio_002934

8. Bpbio1_001110

9. Chembl4303291

10. Chebi:94397

11. Hms1571c10

12. Hms2098c10

13. Hms3715c10

14. Ccg-221054

15. Ncgc00180923-01

16. Sr-01000872689

17. Sr-01000872689-1

18. Q27166247

19. [4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] Propanoate;naphthalene-2-sulfonic Acid

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₃₇NO₅S
Molecular Weight	547.7 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	10
Exact Mass	547.23924445 g/mol
Monoisotopic Mass	547.23924445 g/mol
Topological Polar Surface Area	92.3 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	688
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Regretos

Regretos

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