bis[2-(3-methyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)ethyl] hexanedioate hydrate hydrochloride

Systemtic Name: bis[2-(3-methyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)ethyl] hexanedioate hydrate hydrochloride Openeye Name: bis[2-(3-methyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)ethyl] hexanedioate hydrate hydrochloride CAS Name: hexanedioic acid bis[2-(3-methyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)ethyl] ester hydrate hydrochloride IUPAC Name: bis[2-(3-methyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)ethyl] hexanedioate hydrate hydrochloride Traditional Name: adipic acid bis[2-(3-methyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)ethyl] ester hydrate hydrochloride Formula: C26H49ClN4O5 MolecularWeight: 533.14406

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Descriptors Computed from Structure

Canonical SMILES:

CN1CC2CCCC(C1)N2CCOC(=O)CCCCC(=O)OCCN3C4CCCC3CN(C4)C.O.Cl

Isomeric SMILES

CN1CC2CCCC(C1)N2CCOC(=O)CCCCC(=O)OCCN3C4CCCC3CN(C4)C.O.Cl

InChI

InChI=1S/C26H46N4O4.ClH.H2O/c1-27-17-21-7-5-8-22(18-27)29(21)13-15-33-25(31)11-3-4-12-26(32)34-16-14-30-23-9-6-10-24(30)20-28(2)19-23;;/h21-24H,3-20H2,1-2H3;1H;1H2