(9E,12E)-N-[2-(aziridin-1-yl)-2-[[1-(aziridin-1-yl)-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl]octadeca-9,12-dienamide; ethanoic acid

Systemtic Name: (9E,12E)-N-[2-(aziridin-1-yl)-2-[[1-(aziridin-1-yl)-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl]octadeca-9,12-dienamide; ethanoic acid Openeye Name: acetic acid; (9E,12E)-N-[2-(aziridin-1-yl)-2-[[1-(aziridin-1-yl)-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl]octadeca-9,12-dienamide CAS Name: acetic acid; (9E,12E)-N-[2-(1-aziridinyl)-2-[[1-(1-aziridinyl)-2-[[(9E,12E)-1-oxooctadeca-9,12-dienyl]amino]ethyl]amino]ethyl]octadeca-9,12-dienamide IUPAC Name: acetic acid; (9E,12E)-N-[2-(aziridin-1-yl)-2-[[1-(aziridin-1-yl)-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl]octadeca-9,12-dienamide Traditional Name: acetic acid; (9E,12E)-N-[2-ethylenimino-2-[[1-ethylenimino-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]ethyl]amino]ethyl]octadeca-9,12-dienamide Formula: C46H83N5O4 MolecularWeight: 770.18232

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC=CCC=CCCCCCCCC(=O)NCC(NC(CNC(=O)CCCCCCCC=CCC=CCCCCC)N1CC1)N2CC2.CC(=O)O

Isomeric SMILES

CCCCC/C=C/C/C=C/CCCCCCCC(=O)NCC(N1CC1)NC(N2CC2)CNC(=O)CCCCCCC/C=C/C/C=C/CCCCC.CC(=O)O

InChI

InChI=1S/C44H79N5O2.C2H4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(50)45-39-41(48-35-36-48)47-42(49-37-38-49)40-46-44(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2(3)4/h11-14,17-20,41-42,47H,3-10,15-16,21-40H2,1-2H3,(H,45,50)(H,46,51);1H3,(H,3,4)/b13-11+,14-12+,19-17+,20-18+;