C38H42N8O6S2

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Basic information

CAS: 2667-89-2
Standard SMILES: CC(=C(CCOC(=O)c1ccccc1)SSC(CCOC(=O)c1ccccc1)=C(C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N
InChIKey: IWXAZSAGYJHXPX-UHFFFAOYSA-N
Molecular formula: C38H42N8O6S2
Average molar mass: 770.9 g/mol
Monoisotopic mass: 770.26687344

Names & identifiers

Preferred name: C38H42N8O6S2
IUPAC: [4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[[2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-benzoyloxypent-2-en-3-yl]disulfanyl]pent-3-enyl] benzoate
English name: Bisbentiamine
Molecular formula: C38H42N8O6S2
Molecular weight: 770.92

Names & synonyms

C38H42N8O6S2EINECS 220-206-6BISBENTIAMINE [MART.]CHEBI:31288SCHEMBL25229orb3181094Formamide, N,N'-(dithiobis(2-(2-hydroxyethyl)-1-methylvinylene))bis(N-((4-amino-1-methyl-5-pyrimidinyl)methyl)-, dibenzoate (ester)MFCD01726426[4-[(4-Amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[[2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-benzoyloxypent-2-en-3-yl]disulfanyl]pent-3-enyl] benzoateN,N'-(Dithiobis(2-(2-benzoyloxyethyl)-1-methylvi[4-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-3-[[2-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-1-(2-benzoyloxyethyl)prop-1-enyl]disulfanyl]pent-3-enyl] benzoateDisulfanediylbis(2-{N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamido}pent-2-ene-3,5-diyl) dibenzoate

Show more names

btdsbestonbeprocinbibentiamineBisbentiaminBISBENTIAMINEdibenzoate(ester)BISBENTIAMINE DISULFIDEbenzoylthiaminedisulfideBisbentiamine(2667-89-2)

disulfanediylbis(4-(N-((4-amino-2-methylpyrimidin-5-yl)methyl)formamido)pent-3-ene-3,1-diyl) dibenzoate

Database identifiers

CAS: 2667-89-2
PubChem CID: 71649
DTXSID: DTXSID7048586

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 247 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 14
Rotatable bonds: 19
Heavy atoms: 54
Formal charge: 0
Complexity: 1,200

Physicochemical properties

Melting point: 140 · 140-145 °C
Boiling point: 987.4 · 987.4±65.0 °C(Predicted)
Density: 1.38 g/cm3 · 1.38 g/cm3
storage temp.: -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
solubility: DMSO, Methanol (Slightly)
form: Solid
pka: 5.82 · 5.82±0.10(Predicted)
color: White to Off-White
Stability: Hygroscopic
InChIKey: IWXAZSAGYJHXPX-OEDDBACWSA-N
SMILES: C(N(CC1=CN=C(C)N=C1N)/C(/C)=C(\SS/C(/CCOC(=O)C1=CC=CC=C1)=C(/N(CC1=CN=C(C)N=C1N)C=O)\C)/CCOC(=O)C1=CC=CC=C1)=O
CAS DataBase Reference: 2667 · 2667-89-2
FDA UNII: 78 CAM16 · MEI78CAM16

Chemistry & industry

Applications

UsesBisbentiamine (CAS# 2667-89-2) is a derivative of vitamin B1, and has shown to react with sarcoplasmic proteins in vivo.

Additional notes

DefinitionChEBI: Bisbentiamine is an organic molecular entity.

Related reactions

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