[3-[[4-[1-[[3-(dihydroxyboranyl)-5-[[4-[2-(2-methylprop-2-enoylamino)ethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]boronic acid

Systemtic Name: [3-[[4-[1-[[3-(dihydroxyboranyl)-5-[[4-[2-(2-methylprop-2-enoylamino)ethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]boronic acid Openeye Name: [3-[[4-[1-[[3-borono-5-[[4-[2-(2-methylprop-2-enoylamino)ethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]boronic acid CAS Name: [3-[[4-[1-[[3-borono-5-[[4-[2-[(2-methyl-1-oxoprop-2-enyl)amino]ethyl]-1-pyridin-1-iumyl]methyl]phenyl]methyl]-4-pyridin-1-iumyl]-1-pyridin-1-iumyl]methyl]-5-(1-pyridin-1-iumylmethyl)phenyl]boronic acid IUPAC Name: [3-[[4-[1-[[3-borono-5-[[4-[2-(2-methylprop-2-enoylamino)ethyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]boronic acid Traditional Name: [3-[[4-[1-[3-borono-5-[[4-(2-methacrylamidoethyl)pyridin-1-ium-1-yl]methyl]benzyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-(pyridin-1-ium-1-ylmethyl)phenyl]boronic acid Formula: C42H45B2N5O5+4 MolecularWeight: 721.4592

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

B(C1=CC(=CC(=C1)C[N+]2=CC=C(C=C2)C3=CC=[N+](C=C3)CC4=CC(=CC(=C4)B(O)O)C[N+]5=CC=C(C=C5)CCNC(=O)C(=C)C)C[N+]6=CC=CC=C6)(O)O

Isomeric SMILES

B(C1=CC(=CC(=C1)C[N+]2=CC=C(C=C2)C3=CC=[N+](C=C3)CC4=CC(=CC(=C4)B(O)O)C[N+]5=CC=C(C=C5)CCNC(=O)C(=C)C)C[N+]6=CC=CC=C6)(O)O

InChI

InChI=1S/C42H44B2N5O5/c1-32(2)42(50)45-13-6-33-7-16-47(17-8-33)29-35-23-37(27-41(25-35)44(53)54)31-49-20-11-39(12-21-49)38-9-18-48(19-10-38)30-36-22-34(24-40(26-36)43(51)52)28-46-14-4-3-5-15-46/h3-5,7-12,14-27,51-54H,1,6,13,28-31H2,2H3/q+3/p+1