3-morpholin-4-ium-4-ylpropyl-[2-oxidanylidene-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)ethyl]-(phenylmethyl)azanium dichloride

Systemtic Name: 3-morpholin-4-ium-4-ylpropyl-[2-oxidanylidene-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)ethyl]-(phenylmethyl)azanium dichloride Openeye Name: benzyl-(3-morpholin-4-ium-4-ylpropyl)-[2-oxo-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)ethyl]ammonium dichloride CAS Name: 3-(4-morpholin-4-iumyl)propyl-[2-oxo-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)ethyl]-(phenylmethyl)ammonium dichloride IUPAC Name: benzyl-(3-morpholin-4-ium-4-ylpropyl)-[2-oxo-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)ethyl]azanium dichloride Traditional Name: benzyl-[2-keto-2-(6,7,8,9-tetrahydro-5H-benzocyclohepten-3-yl)ethyl]-(3-morpholin-4-ium-4-ylpropyl)ammonium dichloride Formula: C27H38Cl2N2O2 MolecularWeight: 493.50882

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=C(CC1)C=C(C=C2)C(=O)C[NH+](CCC[NH+]3CCOCC3)CC4=CC=CC=C4.[Cl-].[Cl-]

Isomeric SMILES

C1CCC2=C(CC1)C=C(C=C2)C(=O)C[NH+](CCC[NH+]3CCOCC3)CC4=CC=CC=C4.[Cl-].[Cl-]

InChI

InChI=1S/C27H36N2O2.2ClH/c30-27(26-13-12-24-10-5-2-6-11-25(24)20-26)22-29(21-23-8-3-1-4-9-23)15-7-14-28-16-18-31-19-17-28;;/h1,3-4,8-9,12-13,20H,2,5-7,10-11,14-19,21-22H2;2*1H