sodium 4-[4-[bis(2-chloroethyl)amino]phenyl]-1,1-diphosphono-butan-1-olate

Systemtic Name: sodium 4-[4-[bis(2-chloroethyl)amino]phenyl]-1,1-diphosphono-butan-1-olate Openeye Name: sodium 4-[4-[bis(2-chloroethyl)amino]phenyl]-1,1-diphosphono-butan-1-olate CAS Name: sodium 4-[4-[bis(2-chloroethyl)amino]phenyl]-1,1-diphosphono-1-butanolate IUPAC Name: sodium 4-[4-[bis(2-chloroethyl)amino]phenyl]-1,1-diphosphonobutan-1-olate Traditional Name: sodium 4-[4-[bis(2-chloroethyl)amino]phenyl]-1,1-diphosphono-butan-1-olate Formula: C14H22Cl2NNaO7P2 MolecularWeight: 472.170272

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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/C14H22Cl2NO7P2.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;/h3-6H,1-2,7-11H2,(H2,19,20,21)(H2,22,23,24);/q-1;+1