BH3

hydrogen [(1R)-2-(3-pentadecyl-1H-imidazol-3-ium-1-yl)-1-phosphonoethyl]phosphonate

Created:	2013-06-14
Last modified:	2014-06-18

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2 entries where BH3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	70
Chiral Atom Count	1
Bond Count	70
Aromatic Bond Count	5

2D diagram of BH3

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Chemical Component Summary
Name	hydrogen [(1R)-2-(3-pentadecyl-1H-imidazol-3-ium-1-yl)-1-phosphonoethyl]phosphonate
Systematic Name (OpenEye OEToolkits)	oxidanyl-[(1R)-2-(3-pentadecylimidazol-3-ium-1-yl)-1-phosphono-ethyl]phosphinate
Formula	C₂₀ H₄₀ N₂ O₆ P₂
Molecular Weight	466.489
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-]P(=O)(O)C(P(=O)(O)O)Cn1cc[n+](c1)CCCCCCCCCCCCCCC
SMILES	CACTVS	3.370	CCCCCCCCCCCCCCC[n+]1ccn(C[CH]([P](O)(O)=O)[P](O)([O-])=O)c1
SMILES	OpenEye OEToolkits	1.7.6	CCCCCCCCCCCCCCC[n+]1ccn(c1)CC(P(=O)(O)O)P(=O)(O)[O-]
Canonical SMILES	CACTVS	3.370	CCCCCCCCCCCCCCC[n+]1ccn(C[C@@H]([P](O)(O)=O)[P](O)([O-])=O)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCCCCCCCCCCCCCC[n+]1ccn(c1)C[C@@H](P(=O)(O)O)P(=O)(O)[O-]
InChI	InChI	1.03	InChI=1S/C20H40N2O6P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-16-17-22(19-21)18-20(29(23,24)25)30(26,27)28/h16-17,19-20H,2-15,18H2,1H3,(H3-,23,24,25,26,27,28)
InChIKey	InChI	1.03	VYLDLVZXAPQHHS-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	71624438, 137349007
ChEMBL	CHEMBL2338383

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