2,7,12,18-tetramethyl-13,17-bis(3-pyridin-1-ium-1-ylpropyl)-21,22-dihydroporphyrin dibromide

Systemtic Name: 2,7,12,18-tetramethyl-13,17-bis(3-pyridin-1-ium-1-ylpropyl)-21,22-dihydroporphyrin dibromide Openeye Name: 2,7,12,18-tetramethyl-13,17-bis(3-pyridin-1-ium-1-ylpropyl)-21,22-dihydroporphyrin dibromide CAS Name: 2,7,12,18-tetramethyl-13,17-bis[3-(1-pyridin-1-iumyl)propyl]-21,22-dihydroporphyrin dibromide IUPAC Name: 2,7,12,18-tetramethyl-13,17-bis(3-pyridin-1-ium-1-ylpropyl)-21,22-dihydroporphyrin dibromide Traditional Name: 2,7,12,18-tetramethyl-13,17-bis(3-pyridin-1-ium-1-ylpropyl)-21,22-dihydroporphine dibromide Formula: C40H42Br2N6 MolecularWeight: 766.60968

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=CC3=C(C=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC[N+]6=CC=CC=C6)CCC[N+]7=CC=CC=C7)C)C.[Br-].[Br-]

Isomeric SMILES

CC1=CC2=CC3=C(C=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC[N+]6=CC=CC=C6)CCC[N+]7=CC=CC=C7)C)C.[Br-].[Br-]

InChI

InChI=1S/C40H42N6.2BrH/c1-27-21-32-24-37-29(3)33(13-11-19-45-15-7-5-8-16-45)39(43-37)26-40-34(14-12-20-46-17-9-6-10-18-46)30(4)38(44-40)25-36-28(2)22-31(42-36)23-35(27)41-32;;/h5-10,15-18,21-26,41-42H,11-14,19-20H2,1-4H3;2*1H/q+2;;/p-2