[2-[bis(3-azanylpropyl)amino]-3-[bis(diphosphonomethyl)amino]-2,3-bis(diphosphonomethyl)-1,4,4-triphosphono-butyl]phosphonic acid

Systemtic Name: [2-[bis(3-azanylpropyl)amino]-3-[bis(diphosphonomethyl)amino]-2,3-bis(diphosphonomethyl)-1,4,4-triphosphono-butyl]phosphonic acid Openeye Name: [2-[bis(3-aminopropyl)amino]-3-[bis(diphosphonomethyl)amino]-2,3-bis(diphosphonomethyl)-1,4,4-triphosphono-butyl]phosphonic acid CAS Name: [2-[bis(3-aminopropyl)amino]-3-[bis(diphosphonomethyl)amino]-2,3-bis(diphosphonomethyl)-1,4,4-triphosphonobutyl]phosphonic acid IUPAC Name: [2-[bis(3-aminopropyl)amino]-3-[bis(diphosphonomethyl)amino]-2,3-bis(diphosphonomethyl)-1,4,4-triphosphonobutyl]phosphonic acid Traditional Name: [2-[bis(3-aminopropyl)amino]-3-[bis(diphosphonomethyl)amino]-2,3-bis(diphosphonomethyl)-1,4,4-triphosphono-butyl]phosphonic acid Formula: C14H46N4O36P12 MolecularWeight: 1218.205372

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Descriptors Computed from Structure

Canonical SMILES:

C(CN)CN(CCCN)C(C(P(=O)(O)O)P(=O)(O)O)(C(P(=O)(O)O)P(=O)(O)O)C(C(P(=O)(O)O)P(=O)(O)O)(C(P(=O)(O)O)P(=O)(O)O)N(C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O

Isomeric SMILES

C(CN)CN(CCCN)C(C(P(=O)(O)O)P(=O)(O)O)(C(P(=O)(O)O)P(=O)(O)O)C(C(P(=O)(O)O)P(=O)(O)O)(C(P(=O)(O)O)P(=O)(O)O)N(C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C14H46N4O36P12/c15-3-1-5-17(6-2-4-16)13(7(55(19,20)21)56(22,23)24,8(57(25,26)27)58(28,29)30)14(9(59(31,32)33)60(34,35)36,10(61(37,38)39)62(40,41)42)18(11(63(43,44)45)64(46,47)48)12(65(49,50)51)66(52,53)54/h7-12H,1-6,15-16H2,(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)(H2,34,35,36)(H2,37,38,39)(H2,40,41,42)(H2,43,44,45)(H2,46,47,48)(H2,49,50,51)(H2,52,53,54)