3-(N-Phenylmethyl-N,N-dimethylammonio)propanesulfonate

Catalog Number	ACM81239454-1
CAS	81239-45-4
Structure
Synonyms	NDSB-256
IUPAC Name	3-[Benzyl(dimethyl)ammonio]propane-1-sulfonate
Molecular Weight	257.35
Molecular Formula	C12H19NO3S
Canonical SMILES	C[N+](C)(CCCS(=O)(=O)[O-])CC1=CC=CC=C1
InChI	InChI=1S/C12H19NO3S/c1-13(2,9-6-10-17(14,15)16)11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3
InChI Key	MEJASPJNLSQOAG-UHFFFAOYSA-N
Melting Point	245-248 °C
Purity	95%+
Complexity	300
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	5
Topological Polar Surface Area	65.6 Ų

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