BH8

hydrogen [(1S)-2-(3-decyl-1H-imidazol-3-ium-1-yl)-1-phosphonoethyl]phosphonate

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

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1 entries where BH8 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	1
Bond Count	55
Aromatic Bond Count	5

2D diagram of BH8

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Chemical Component Summary
Name	hydrogen [(1S)-2-(3-decyl-1H-imidazol-3-ium-1-yl)-1-phosphonoethyl]phosphonate
Systematic Name (OpenEye OEToolkits)	[2-(3-decylimidazol-3-ium-1-yl)-1-phosphono-ethyl]-oxidanyl-phosphinate
Formula	C₁₅ H₃₀ N₂ O₆ P₂
Molecular Weight	396.356
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)CCCCCCCCCC
SMILES	CACTVS	3.370	CCCCCCCCCC[n+]1ccn(C[CH]([P](O)(O)=O)[P](O)([O-])=O)c1
SMILES	OpenEye OEToolkits	1.7.6	CCCCCCCCCC[n+]1ccn(c1)CC(P(=O)(O)O)P(=O)(O)[O-]
Canonical SMILES	CACTVS	3.370	CCCCCCCCCC[n+]1ccn(C[C@H]([P](O)(O)=O)[P](O)([O-])=O)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCCCCCCCCC[n+]1ccn(c1)CC(P(=O)(O)O)P(=O)(O)[O-]
InChI	InChI	1.03	InChI=1S/C15H30N2O6P2/c1-2-3-4-5-6-7-8-9-10-16-11-12-17(14-16)13-15(24(18,19)20)25(21,22)23/h11-12,14-15H,2-10,13H2,1H3,(H3-,18,19,20,21,22,23)
InChIKey	InChI	1.03	GYTSEUQBLYSXFG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2338378
PubChem	71624313, 137349009
ChEMBL	CHEMBL2338378

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