sodium [4-[4-[bis(2-chloroethyl)amino]phenyl]-1-oxidanyl-1-phosphono-butyl]phosphonic acid

Systemtic Name: sodium [4-[4-[bis(2-chloroethyl)amino]phenyl]-1-oxidanyl-1-phosphono-butyl]phosphonic acid Openeye Name: sodium [4-[4-[bis(2-chloroethyl)amino]phenyl]-1-hydroxy-1-phosphono-butyl]phosphonic acid CAS Name: sodium [4-[4-[bis(2-chloroethyl)amino]phenyl]-1-hydroxy-1-phosphonobutyl]phosphonic acid IUPAC Name: sodium [4-[4-[bis(2-chloroethyl)amino]phenyl]-1-hydroxy-1-phosphonobutyl]phosphonic acid Traditional Name: sodium [4-[4-[bis(2-chloroethyl)amino]phenyl]-1-hydroxy-1-phosphono-butyl]phosphonic acid Formula: C14H23Cl2NNaO7P2+ MolecularWeight: 473.178212

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CCCC(O)(P(=O)(O)O)P(=O)(O)O)N(CCCl)CCCl.[Na+]

Isomeric SMILES

C1=CC(=CC=C1CCCC(O)(P(=O)(O)O)P(=O)(O)O)N(CCCl)CCCl.[Na+]

InChI

InChI=1S/C14H23Cl2NO7P2.Na/c15-8-10-17(11-9-16)13-5-3-12(4-6-13)2-1-7-14(18,25(19,20)21)26(22,23)24;/h3-6,18H,1-2,7-11H2,(H2,19,20,21)(H2,22,23,24);/q;+1