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Also known as: Cetotiamine hydrochloride hydrate, Cetotiamine hydrochloride hydrate [jan], 7c3pg6kut4, O,s-bis(ethoxycarbonyl)thiamine, hydrochloride hydrate, 16145-28-1, (3z)-4-(n-((4-amino-2-methylpyrimidin-5-yl)methyl)-n-formylamino(-3-(ethoxycarbonylsulfanyl)pent-3-enyl ethyl carbonate monohydrochloride monohydrate

Molecular Formula

C₁₈H₂₉ClN₄O₇S

Molecular Weight

481.0 g/mol

InChI Key

NRLOCOXPOJIONU-ZABRKXACSA-N

FDA UNII

7C3PG6KUT4

1 2D Structure

Dicethiamine Hydrochloride Hydrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl [(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-ethoxycarbonyloxypent-2-en-3-yl]sulfanylformate;hydrate;hydrochloride

2.1.2 InChI

InChI=1S/C18H26N4O6S.ClH.H2O/c1-5-26-17(24)28-8-7-15(29-18(25)27-6-2)12(3)22(11-23)10-14-9-20-13(4)21-16(14)19;;/h9,11H,5-8,10H2,1-4H3,(H2,19,20,21);1H;1H2/b15-12-;;

2.1.3 InChI Key

NRLOCOXPOJIONU-ZABRKXACSA-N

2.1.4 Canonical SMILES

CCOC(=O)OCCC(=C(C)N(CC1=CN=C(N=C1N)C)C=O)SC(=O)OCC.O.Cl

2.1.5 Isomeric SMILES

CCOC(=O)OCC/C(=C(\C)/N(CC1=CN=C(N=C1N)C)C=O)/SC(=O)OCC.O.Cl

2.2 Other Identifiers

2.2.1 UNII

7C3PG6KUT4

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Cetotiamine Hydrochloride Hydrate

2. Cetotiamine Hydrochloride Hydrate [jan]

3. 7c3pg6kut4

4. O,s-bis(ethoxycarbonyl)thiamine, Hydrochloride Hydrate

5. 16145-28-1

6. (3z)-4-(n-((4-amino-2-methylpyrimidin-5-yl)methyl)-n-formylamino(-3-(ethoxycarbonylsulfanyl)pent-3-enyl Ethyl Carbonate Monohydrochloride Monohydrate

7. Unii-7c3pg6kut4

8. Dicetamin (tn)

9. Schembl21410049

10. Dicethiamine Hydrochloride Hydrate

11. Dtxsid70167154

12. Cetotiamine Hydrochloride Hydrate (jp17)

13. D03292

14. Q27268042

2.4 Create Date

2012-04-05

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₉ClN₄O₇S
Molecular Weight	481.0 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	13
Exact Mass	480.1445481 g/mol
Monoisotopic Mass	480.1445481 g/mol
Topological Polar Surface Area	160 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	589
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3