3-(4-Tert-butylpyridin-1-ium-1-yl)propane-1-sulfonate

Catalog Number	ACM570412849-1
CAS	570412-84-9
Synonyms	2,2'-(Ethylenebisimino)diacetic acid
IUPAC Name	4-Tert-butyl-1-(3-sulfopropyl)pyridinium hydroxide inner salt
Molecular Weight	257.35
Molecular Formula	C12H19NO3S
Canonical SMILES	CC(C)(C)C1=CC=[N+](C=C1)CCCS(=O)(=O)[O-]
InChI	InChI=1S/C12H19NO3S/c1-12(2,3)11-5-8-13(9-6-11)7-4-10-17(14,15)16/h5-6,8-9H,4,7,10H2,1-3H3
InChI Key	QMGYGZCGWOKPGR-UHFFFAOYSA-N
Purity	95%+
Complexity	305
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Exact Mass	257.10856464
Heavy Atom Count	17
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Monoisotopic Mass	257.10856464
Rotatable Bond Count	4
Topological Polar Surface Area	69.5 Ų

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3-(4-Tert-butylpyridin-1-ium-1-yl)propane-1-sulfonate (570412-84-9)

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