tert-butyl N-[(E)-12-[1-[(E)-9-[1-(2,4-dinitrophenyl)pyridin-1-ium-3-yl]non-3-enyl]pyridin-1-ium-3-yl]dodec-3-enyl]carbamate dichloride

Systemtic Name: tert-butyl N-[(E)-12-[1-[(E)-9-[1-(2,4-dinitrophenyl)pyridin-1-ium-3-yl]non-3-enyl]pyridin-1-ium-3-yl]dodec-3-enyl]carbamate dichloride Openeye Name: tert-butyl N-[(E)-12-[1-[(E)-9-[1-(2,4-dinitrophenyl)pyridin-1-ium-3-yl]non-3-enyl]pyridin-1-ium-3-yl]dodec-3-enyl]carbamate dichloride CAS Name: N-[(E)-12-[1-[(E)-9-[1-(2,4-dinitrophenyl)-3-pyridin-1-iumyl]non-3-enyl]-3-pyridin-1-iumyl]dodec-3-enyl]carbamic acid tert-butyl ester dichloride IUPAC Name: tert-butyl N-[(E)-12-[1-[(E)-9-[1-(2,4-dinitrophenyl)pyridin-1-ium-3-yl]non-3-enyl]pyridin-1-ium-3-yl]dodec-3-enyl]carbamate dichloride Traditional Name: N-[(E)-12-[1-[(E)-9-[1-(2,4-dinitrophenyl)pyridin-1-ium-3-yl]non-3-enyl]pyridin-1-ium-3-yl]dodec-3-enyl]carbamic acid tert-butyl ester dichloride Formula: C42H59Cl2N5O6 MolecularWeight: 800.85376

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)NCCC=CCCCCCCCCC1=C[N+](=CC=C1)CCC=CCCCCCC2=C[N+](=CC=C2)C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-].[Cl-].[Cl-]

Isomeric SMILES

CC(C)(C)OC(=O)NCC/C=C/CCCCCCCCC1=C[N+](=CC=C1)CC/C=C/CCCCCC2=C[N+](=CC=C2)C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-].[Cl-].[Cl-]

InChI

InChI=1S/C42H58N5O6.2ClH/c1-42(2,3)53-41(48)43-29-19-15-11-7-5-4-6-9-13-17-23-36-25-21-31-44(34-36)30-20-16-12-8-10-14-18-24-37-26-22-32-45(35-37)39-28-27-38(46(49)50)33-40(39)47(51)52;;/h11-12,15-16,21-22,25-28,31-35H,4-10,13-14,17-20,23-24,29-30H2,1-3H3;2*1H/q+1;;/p-1/b15-11+,16-12+;;