476

3-butyl-1-(2,2-diphosphonoethyl)pyridinium

Created:	2013-04-05
Last modified:	2014-03-05

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4 entries where 476 is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	40
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	6

2D diagram of 476

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Chemical Component Summary
Name	3-butyl-1-(2,2-diphosphonoethyl)pyridinium
Systematic Name (OpenEye OEToolkits)	[2-(3-butylpyridin-1-ium-1-yl)-1-phosphono-ethyl]phosphonic acid
Formula	C₁₁ H₂₀ N O₆ P₂
Molecular Weight	324.227
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)C(P(=O)(O)O)C[n+]1cccc(c1)CCCC
SMILES	CACTVS	3.370	CCCCc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1
SMILES	OpenEye OEToolkits	1.7.6	CCCCc1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O
Canonical SMILES	CACTVS	3.370	CCCCc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCCCc1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O
InChI	InChI	1.03	InChI=1S/C11H19NO6P2/c1-2-3-5-10-6-4-7-12(8-10)9-11(19(13,14)15)20(16,17)18/h4,6-8,11H,2-3,5,9H2,1H3,(H3-,13,14,15,16,17,18)/p+1
InChIKey	InChI	1.03	QVWIHYAQHVVJSB-UHFFFAOYSA-O

Related Resource References

Resource Name	Reference
PubChem	11551562

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