[2-[3-[4-(3-methylbut-1-ynyl)phenyl]pyridin-1-ium-1-yl]-1-phosphono-ethyl]phosphonic acid

Systemtic Name: [2-[3-[4-(3-methylbut-1-ynyl)phenyl]pyridin-1-ium-1-yl]-1-phosphono-ethyl]phosphonic acid Openeye Name: [2-[3-[4-(3-methylbut-1-ynyl)phenyl]pyridin-1-ium-1-yl]-1-phosphono-ethyl]phosphonic acid CAS Name: [2-[3-[4-(3-methylbut-1-ynyl)phenyl]-1-pyridin-1-iumyl]-1-phosphonoethyl]phosphonic acid IUPAC Name: [2-[3-[4-(3-methylbut-1-ynyl)phenyl]pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid Traditional Name: [2-[3-[4-(3-methylbut-1-ynyl)phenyl]pyridin-1-ium-1-yl]-1-phosphono-ethyl]phosphonic acid Formula: C18H22NO6P2+ MolecularWeight: 410.317902

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C#CC1=CC=C(C=C1)C2=C[N+](=CC=C2)CC(P(=O)(O)O)P(=O)(O)O

Isomeric SMILES

CC(C)C#CC1=CC=C(C=C1)C2=C[N+](=CC=C2)CC(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C18H21NO6P2/c1-14(2)5-6-15-7-9-16(10-8-15)17-4-3-11-19(12-17)13-18(26(20,21)22)27(23,24)25/h3-4,7-12,14,18H,13H2,1-2H3,(H3-,20,21,22,23,24,25)/p+1