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ACTIVE PHARMA INGREDIENTS

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Also known as: Nautamine, Diphenhydramine di(acefyllinate), F3d8g86a29, 6888-11-5, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7h-purine-7-acetic acid compd with 2-(diphenylmethoxy)-n,n-dimethylethanamine (2:1), O-benzhydryldimethylaminoethanol bis(theophylline 7-acetate)

Molecular Formula

C₃₅H₄₁N₉O₉

Molecular Weight

731.8 g/mol

InChI Key

COTYIKUDNNMSDT-UHFFFAOYSA-N

FDA UNII

F3D8G86A29

1 2D Structure

Diacefylline Diphenhydramine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-benzhydryloxy-N,N-dimethylethanamine;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid

2.1.2 InChI

InChI=1S/C17H21NO.2C9H10N4O4/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;2*1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h3-12,17H,13-14H2,1-2H3;2*4H,3H2,1-2H3,(H,14,15)

2.1.3 InChI Key

COTYIKUDNNMSDT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O.CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O.CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2

2.2 Other Identifiers

2.2.1 UNII

F3D8G86A29

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Nautamine

2. Diphenhydramine Di(acefyllinate)

3. F3d8g86a29

4. 6888-11-5

5. 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7h-purine-7-acetic Acid Compd With 2-(diphenylmethoxy)-n,n-dimethylethanamine (2:1)

6. O-benzhydryldimethylaminoethanol Bis(theophylline 7-acetate)

7. Schembl49392

8. Unii-f3d8g86a29

9. Diphenhydramine Acefyllinate

10. Diphenhydramine Diacefyllinate

11. Diphenhydramine Acefyllinate [who-dd]

12. Diphenhydramine Di(acefyllinate) [mi]

13. Diphenhydramine Di(acefyllinate) [mart.]

14. Q27277582

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₃₅H₄₁N₉O₉
Molecular Weight	731.8 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	10
Exact Mass	731.30272392 g/mol
Monoisotopic Mass	731.30272392 g/mol
Topological Polar Surface Area	204 Å²
Heavy Atom Count	53
Formal Charge	0
Complexity	597
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3