NDS

ETHYL DIMETHYL AMMONIO PROPANE SULFONATE

Created:	2004-06-09
Last modified:	2011-06-04

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10 entries where NDS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	29
Chiral Atom Count	0
Bond Count	28
Aromatic Bond Count	0

2D diagram of NDS

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Chemical Component Summary
Name	ETHYL DIMETHYL AMMONIO PROPANE SULFONATE
Systematic Name (OpenEye OEToolkits)	3-(ethyl-dimethyl-azaniumyl)propane-1-sulfonate
Formula	C₇ H₁₇ N O₃ S
Molecular Weight	195.28
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-]S(=O)(=O)CCC[N+](C)(CC)C
SMILES	CACTVS	3.341	CC[N+](C)(C)CCC[S]([O-])(=O)=O
SMILES	OpenEye OEToolkits	1.5.0	CC[N+](C)(C)CCCS(=O)(=O)[O-]
Canonical SMILES	CACTVS	3.341	CC[N+](C)(C)CCC[S]([O-])(=O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC[N+](C)(C)CCCS(=O)(=O)[O-]
InChI	InChI	1.03	InChI=1S/C7H17NO3S/c1-4-8(2,3)6-5-7-12(9,10)11/h4-7H2,1-3H3
InChIKey	InChI	1.03	NNCRHRDBFDCWPA-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB02618
Name	Ethyl Dimethyl Ammonio Propane Sulfonate
Groups	experimental
Synonyms	Ethyl Dimethyl Ammonio Propane Sulfonate

Related Resource References

Resource Name	Reference
PubChem	5221296
ChEMBL	CHEMBL1234674
CCDC/CSD	SETCOK
COD	2211407

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