6-bromanyl-1-cyclohexyl-3-ethoxycarbonyl-2-[[4-(phenylmethyl)piperazin-4-ium-1-yl]methyl]indol-5-olate

Systemtic Name: 6-bromanyl-1-cyclohexyl-3-ethoxycarbonyl-2-[[4-(phenylmethyl)piperazin-4-ium-1-yl]methyl]indol-5-olate Openeye Name: 2-[(4-benzylpiperazin-4-ium-1-yl)methyl]-6-bromo-1-cyclohexyl-3-ethoxycarbonyl-indol-5-olate CAS Name: 6-bromo-1-cyclohexyl-3-ethoxycarbonyl-2-[[4-(phenylmethyl)-1-piperazin-4-iumyl]methyl]-5-indololate IUPAC Name: 2-[(4-benzylpiperazin-4-ium-1-yl)methyl]-6-bromo-1-cyclohexyl-3-ethoxycarbonylindol-5-olate Traditional Name: 2-[(4-benzylpiperazin-4-ium-1-yl)methyl]-6-bromo-3-carbethoxy-1-cyclohexyl-indol-5-olate Formula: C29H36BrN3O3 MolecularWeight: 554.51844

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(C2=CC(=C(C=C21)[O-])Br)C3CCCCC3)CN4CC[NH+](CC4)CC5=CC=CC=C5

Isomeric SMILES

CCOC(=O)C1=C(N(C2=CC(=C(C=C21)[O-])Br)C3CCCCC3)CN4CC[NH+](CC4)CC5=CC=CC=C5

InChI

InChI=1S/C29H36BrN3O3/c1-2-36-29(35)28-23-17-27(34)24(30)18-25(23)33(22-11-7-4-8-12-22)26(28)20-32-15-13-31(14-16-32)19-21-9-5-3-6-10-21/h3,5-6,9-10,17-18,22,34H,2,4,7-8,11-16,19-20H2,1H3