1-adamantyl-[[3-chloranyl-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]azanium

Systemtic Name: 1-adamantyl-[[3-chloranyl-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]azanium Openeye Name: 1-adamantyl-[[3-chloro-5-ethoxy-4-(p-tolylmethoxy)phenyl]methyl]ammonium CAS Name: 1-adamantyl-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]ammonium IUPAC Name: 1-adamantyl-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]azanium Traditional Name: 1-adamantyl-[3-chloro-5-ethoxy-4-(4-methylbenzyl)oxy-benzyl]ammonium Formula: C27H35ClNO2+ MolecularWeight: 441.0253

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C(=CC(=C1)C[NH2+]C23CC4CC(C2)CC(C4)C3)Cl)OCC5=CC=C(C=C5)C

Isomeric SMILES

CCOC1=C(C(=CC(=C1)C[NH2+]C23CC4CC(C2)CC(C4)C3)Cl)OCC5=CC=C(C=C5)C

InChI

InChI=1S/C27H34ClNO2/c1-3-30-25-12-23(11-24(28)26(25)31-17-19-6-4-18(2)5-7-19)16-29-27-13-20-8-21(14-27)10-22(9-20)15-27/h4-7,11-12,20-22,29H,3,8-10,13-17H2,1-2H3/p+1