2-(4-tert-butylphenyl)-7-ethyl-5-(4-methylphenyl)-4H-1,3,4-benzotriazepin-1-ium

Systemtic Name: 2-(4-tert-butylphenyl)-7-ethyl-5-(4-methylphenyl)-4H-1,3,4-benzotriazepin-1-ium Openeye Name: 2-(4-tert-butylphenyl)-7-ethyl-5-(p-tolyl)-4H-1,3,4-benzotriazepin-1-ium CAS Name: 2-(4-tert-butylphenyl)-7-ethyl-5-(4-methylphenyl)-4H-1,3,4-benzotriazepin-1-ium IUPAC Name: 2-(4-tert-butylphenyl)-7-ethyl-5-(4-methylphenyl)-4H-1,3,4-benzotriazepin-1-ium Traditional Name: 2-(4-tert-butylphenyl)-7-ethyl-5-(p-tolyl)-4H-1,3,4-benzotriazepin-1-ium Formula: C27H30N3+ MolecularWeight: 396.5472

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC2=C(NN=C([NH+]=C2C=C1)C3=CC=C(C=C3)C(C)(C)C)C4=CC=C(C=C4)C

Isomeric SMILES

CCC1=CC2=C(NN=C([NH+]=C2C=C1)C3=CC=C(C=C3)C(C)(C)C)C4=CC=C(C=C4)C

InChI

InChI=1S/C27H29N3/c1-6-19-9-16-24-23(17-19)25(20-10-7-18(2)8-11-20)29-30-26(28-24)21-12-14-22(15-13-21)27(3,4)5/h7-17,29H,6H2,1-5H3/p+1