RefChem:870860

sodium 1-[2-hydroxy-3-[4-[hydroxy(sulfonato)methyl]-2-methoxyphenoxy]propyl]pyridin-1-ium-3-carboxylate

Also Known As: N-3-(2-Methoxy-4-carboxaldehydephenoxy)-2-hydroxypropylnicotinic acid betaine sodium bisulfite|Pyridinium, 3-carboxy-1-(2-hydroxy-3-(4-(hydroxysulfomethyl)-2-methoxyphenoxy)propyl)-, inner salt, monosodium salt|N-3-(2-Methoxy-4-carboxaldehydephenoxy)-2-hydroxypropylnicotinic acid betaine, sodium bisulfite|Pyridinium, 3-carboxy-1-(2-hydroxy-3-(4-(hydroxysulfomethyl)-2-methoxyphenoxy)propyl)-, inner salt, sodium salt (1:1)|sodium 1-(2-hydroxy-3-{4-[hydroxy(sulfonato)methyl]-2-methoxyphenoxy}propyl)pyridinium-3-carboxylate|Pyridinium, 3-carboxy-1-[2-hydroxy-3-[4-(hydroxysulfomethyl)-2-methoxyphenoxy]propyl]-, inner salt, monosodium salt|3-Carboxylato-1-[2-hydroxy-3-[4-[hydroxy(sodiosulfo)methyl]-2-methoxyphenoxy]propyl]pyridinium|Pyridinium, 3-carboxy-1-[2-hydroxy-3-[4-(hydroxysulfomethyl)-2-methoxyphenoxy]propyl]-, hydroxide, inner salt, monosodium salt|Pyridinium, 3-carboxy-1-[2-hydroxy-3-[4-(hydroxysulfomethyl)-2-methoxyphenoxy]propyl]-, inner salt, sodium salt (1:1)|SODIUM 1-(2-HYDROXY-3-{4-[HYDROXY(SULFONATO)METHYL]-2-METHOXYPHENOXY}PROPYL)PYRIDIN-1-IUM-3-CARBOXYLATE|sodium 1-[2-hydroxy-3-[4-[hydroxy(sulfonato)methyl]-2-methoxyphenoxy]propyl]pyridin-1-ium-3-carboxylate

Molecular Formula	C17H18NNaO9S
Molecular Weight	435.06 g/mol
LogP	-4.67
Topological Polar Surface Area	160.13 Ų
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	9
Rotatable Bonds	9
Exact Mass	435.06
Heavy Atoms	29
Complexity	951.7

Chemical Identifiers

CAS Number	68016-07-9
SMILES	COC1=C(C=CC(=C1)C(O)S(=O)(=O)[O-])OCC(C[N+]2=CC=CC(=C2)C(=O)[O-])O.[Na+]