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Chemistry

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Also known as: Octin mucate, 8o120fds6p, N,1,5-trimethyl-4-hexenylamine mucate, Isometheptene, galactarate (2:1) (salt), Isometheptene mucate (usp), Isometheptene mucate [usp]

Molecular Formula

C₂₄H₄₈N₂O₈

Molecular Weight

492.6 g/mol

InChI Key

WSXKZIDINJKWPM-IBGZLQDMSA-N

FDA UNII

8O120FDS6P

1 2D Structure

Isometheptene Mucate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N,6-dimethylhept-5-en-2-amine;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid

2.1.2 InChI

InChI=1S/2C9H19N.C6H10O8/c2*1-8(2)6-5-7-9(3)10-4;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h2*6,9-10H,5,7H2,1-4H3;1-4,7-10H,(H,11,12)(H,13,14)/t;;1-,2+,3+,4-

2.1.3 InChI Key

WSXKZIDINJKWPM-IBGZLQDMSA-N

2.1.4 Canonical SMILES

CC(CCC=C(C)C)NC.CC(CCC=C(C)C)NC.C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O

2.1.5 Isomeric SMILES

CC(CCC=C(C)C)NC.CC(CCC=C(C)C)NC.[C@@H]([C@@H]([C@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O

2.2 Other Identifiers

2.2.1 UNII

8O120FDS6P

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Octin Mucate

2. 8o120fds6p

3. N,1,5-trimethyl-4-hexenylamine Mucate

4. Isometheptene, Galactarate (2:1) (salt)

5. Isometheptene Mucate (usp)

6. Isometheptene Mucate [usp]

7. 4-hexenylamine, N,1,5-trimethyl-, Mucate (2:1)

8. 4-hexenylamine, N,1,5-trimethyl-, Galactarate (2:1)

9. 4-hexenylamine, N,1,5-trimethyl-, Compd. With Galactaric Acid (2:1)

10. 6-methylamino-2-methylheptene, Tetrahydroxyadipic Acid (2:1) (salt)

11. Galactaric Acid, Compd. With N,1,5-trimethyl-4-hexenylamine (1:2)

12. Galactaric Acid, Compound With N,1,5-trimethylhex-4-en-1-ylamine (1:2)

13. N,6-dimethylhept-5-en-2-amine;(2s,3r,4s,5r)-2,3,4,5-tetrahydroxyhexanedioic Acid

14. Isometheptenemucate

15. Ncgc00017158-02

16. Isometheptane Mucate

17. Isometheptene Mucate, Usp

18. Dsstox_cid_28788

19. Dsstox_rid_83057

20. Unii-8o120fds6p

21. Dsstox_gsid_48862

22. Schembl94782

23. Chembl2355839

24. Dtxsid8048862

25. Isometheptene Mucate [mi]

26. Einecs 231-315-3

27. Isometheptene Mucate [vandf]

28. Tox21_113355

29. Isometheptene Mucate [mart.]

30. Isometheptene Mucate [usp-rs]

31. Isometheptene Mucate [who-dd]

32. Cas-7492-31-1

33. Isometheptene Mucate [usp Monograph]

34. D07097

35. Q27270804

2.4 Create Date

2007-02-12

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₄₈N₂O₈
Molecular Weight	492.6 g/mol
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	13
Exact Mass	492.34106649 g/mol
Monoisotopic Mass	492.34106649 g/mol
Topological Polar Surface Area	180 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	303
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3