tritert-butyl 10-(3-phenothiazin-10-ylpropyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate

Systemtic Name: tritert-butyl 10-(3-phenothiazin-10-ylpropyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate Openeye Name: tritert-butyl 10-(3-phenothiazin-10-ylpropyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate CAS Name: 10-[3-(10-phenothiazinyl)propyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid tritert-butyl ester IUPAC Name: tritert-butyl 10-(3-phenothiazin-10-ylpropyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate Traditional Name: 10-(3-phenothiazin-10-ylpropyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid tritert-butyl ester Formula: C38H57N5O6S MolecularWeight: 711.95408

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCN(CCN(CCN(CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCN2C3=CC=CC=C3SC4=CC=CC=C42

Isomeric SMILES

CC(C)(C)OC(=O)N1CCN(CCN(CCN(CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCN2C3=CC=CC=C3SC4=CC=CC=C42

InChI

InChI=1S/C38H57N5O6S/c1-36(2,3)47-33(44)40-23-21-39(19-14-20-43-29-15-10-12-17-31(29)50-32-18-13-11-16-30(32)43)22-24-41(34(45)48-37(4,5)6)26-28-42(27-25-40)35(46)49-38(7,8)9/h10-13,15-18H,14,19-28H2,1-9H3