N-Octyl-N,N-dimethyl-3-ammonio-1-propanesulfonate

Catalog Number	ACM15178764-1
CAS	15178-76-4
Structure
Synonyms	3-(Dimethyl-octylazaniumyl)propane-1-sulfonate
Molecular Weight	279.44
Molecular Formula	C13H29NO3S
Canonical SMILES	CCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChI	InChI=1S/C13H29NO3S/c1-4-5-6-7-8-9-11-14(2,3)12-10-13-18(15,16)17/h4-13H2,1-3H3
InChI Key	QZRAABPTWGFNIU-UHFFFAOYSA-N
Melting Point	212-215 °C
Purity	98%
Complexity	281
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Exact Mass	279.18681496
Heavy Atom Count	18
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Monoisotopic Mass	279.18681496
Physical State	Solid
Rotatable Bond Count	10
Topological Polar Surface Area	65.6 Ų

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