3DP

3-(N,N-DIMETHYLOCTYLAMMONIO)PROPANESULFONATE

Created:	2006-01-12
Last modified:	2011-06-04

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1 entries where 3DP is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	0
Bond Count	46
Aromatic Bond Count	0

2D diagram of 3DP

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Chemical Component Summary
Name	3-(N,N-DIMETHYLOCTYLAMMONIO)PROPANESULFONATE
Systematic Name (OpenEye OEToolkits)	3-(dimethyl-octyl-azaniumyl)propane-1-sulfonate
Formula	C₁₃ H₂₉ N O₃ S
Molecular Weight	279.439
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-]S(=O)(=O)CCC[N+](C)(CCCCCCCC)C
SMILES	CACTVS	3.341	CCCCCCCC[N+](C)(C)CCC[S]([O-])(=O)=O
SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
Canonical SMILES	CACTVS	3.341	CCCCCCCC[N+](C)(C)CCC[S]([O-])(=O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChI	InChI	1.03	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
InChIKey	InChI	1.03	QZRAABPTWGFNIU-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	3084219

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