ethyl 2-[[2-[bis(azanyl)methylidene]-3,4-dihydro-1H-isoquinolin-2-ium-7-yl]oxy]-2-[4-[(3S)-1-[bis(azanyl)methylidene]pyrrolidin-1-ium-3-yl]oxyphenyl]ethanoate

Systemtic Name: ethyl 2-[[2-[bis(azanyl)methylidene]-3,4-dihydro-1H-isoquinolin-2-ium-7-yl]oxy]-2-[4-[(3S)-1-[bis(azanyl)methylidene]pyrrolidin-1-ium-3-yl]oxyphenyl]ethanoate Openeye Name: ethyl 2-[[2-(diaminomethylene)-3,4-dihydro-1H-isoquinolin-2-ium-7-yl]oxy]-2-[4-[(3S)-1-(diaminomethylene)pyrrolidin-1-ium-3-yl]oxyphenyl]acetate CAS Name: 2-[[2-(diaminomethylidene)-3,4-dihydro-1H-isoquinolin-2-ium-7-yl]oxy]-2-[4-[[(3S)-1-(diaminomethylidene)-3-pyrrolidin-1-iumyl]oxy]phenyl]acetic acid ethyl ester IUPAC Name: ethyl 2-[[2-(diaminomethylidene)-3,4-dihydro-1H-isoquinolin-2-ium-7-yl]oxy]-2-[4-[(3S)-1-(diaminomethylidene)pyrrolidin-1-ium-3-yl]oxyphenyl]acetate Traditional Name: 2-[[2-(diaminomethylene)-3,4-dihydro-1H-isoquinolin-2-ium-7-yl]oxy]-2-[4-[(3S)-1-(diaminomethylene)pyrrolidin-1-ium-3-yl]oxyphenyl]acetic acid ethyl ester Formula: C25H34N6O4+2 MolecularWeight: 482.57526

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C1=CC=C(C=C1)OC2CC[N+](=C(N)N)C2)OC3=CC4=C(CC[N+](=C(N)N)C4)C=C3

Isomeric SMILES

CCOC(=O)C(C1=CC=C(C=C1)O[C@H]2CC[N+](=C(N)N)C2)OC3=CC4=C(CC[N+](=C(N)N)C4)C=C3

InChI

InChI=1S/C25H32N6O4/c1-2-33-23(32)22(35-20-8-3-16-9-11-30(24(26)27)14-18(16)13-20)17-4-6-19(7-5-17)34-21-10-12-31(15-21)25(28)29/h3-8,13,21-22H,2,9-12,14-15H2,1H3,(H6,26,27,28,29)/p+2/t21-,22?/m0/s1