4-n-Octylbenzoylamido-propyl-dimethylammoniosulfobetaine

Catalog	DGS216667491
CAS	216667-49-1
Synonyms	4-Octylbenzoylamido-propyl-dimethylammoniosulfobetaine
IUPAC Name	3-[dimethyl-[3-[(4-octylbenzoyl)amino]propyl]azaniumyl]propane-1-sulfonate
Molecular Weight	440.64
Molecular Formula	C23H40N2O4S
InChI	InChI=1S/C23H40N2O4S/c1-4-5-6-7-8-9-12-21-13-15-22(16-14-21)23(26)24-17-10-18-25(2,3)19-11-20-30(27,28)29/h13-16H,4-12,17-20H2,1-3H3,(H-,24,26,27,28,29)
InChI Key	AQVJFUZGGMXMED-UHFFFAOYSA-N
Solubility	Soluble in water
Appearance	Off-white powder
Complexity	551
Exact Mass	440.27087894
Formal Charge	0
Heavy Atom Count	30
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isomeric SMILES	CCCCCCCCC1=CC=C(C=C1)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-]
Monoisotopic Mass	440.27087894
Rotatable Bond Count	15
Storage Conditions	-20 ºC
Topological Polar Surface Area	94.7 Ų
XLogP3-AA	4.8