Pipecuronium bromide hydrate

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Basic information

CAS: 68399-57-5
Standard SMILES: CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1.O.O.[Br-].[Br-]
InChIKey: FOAWSDYIBDUHRY-MXXJCDGGSA-L
Molecular formula: C35H66Br2N4O6
Average molar mass: 798.7 g/mol
Monoisotopic mass: 796.33491

Names & identifiers

Preferred name: Pipecuronium bromide hydrate
IUPAC: [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-2,16-bis(4,4-dimethylpiperazin-4-ium-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;dibromide;dihydrate

Names & synonyms

Pipecuronium bromide hydrate68399-57-5pipecuronium bromide dihydrateW7B1R139K3[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-2,16-bis(4,4-dimethylpiperazin-4-ium-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;dibromide;dihydrateUNII-W7B1R139K3Pipecuronii bromidum [INN-Latin]Bromure de pipecuronium [INN-French]Bromuro de pipecuronio [INN-Spanish]PIPECURONIUM BROMIDE [WHO-DD]Piperazinium, 4,4'-((2beta,3alpha,5alpha,16beta,17beta)-3,17-bis(acetyloxy)androstane-2,16-diyl)bis(1,1-dimethyl-, dibromide, dihydrateQ27292432

Show more names

PIPERAZINIUM, 4,4'-((2.BETA.,3.ALPHA.,5.ALPHA.,16.BETA.,17.BETA.)-3,17-BIS(ACETYLOXY)ANDROSTANE-2,16-DIYL)BIS(1,1-DIMETHYL-, DIBROMIDE, DIHYDRATE

Database identifiers

CAS: 68399-57-5
PubChem CID: 6917835
UNII: W7B1R139K3

Properties

Computed structural properties

Topological polar surface area: 61.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 10
Rotatable bonds: 6
Heavy atoms: 47
Formal charge: 0
Complexity: 1,060

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Compound notes

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