HBP

1,7-HEPTYLENE-BIS-N,N'-SYN-2-PYRIDINIUMALDOXIME

Created:	2001-07-02
Last modified:	2011-06-04

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4 entries where HBP is found as a standalone ligand

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Chemical Details
Formal Charge	2
Atom Count	51
Chiral Atom Count	0
Bond Count	52
Aromatic Bond Count	12

2D diagram of HBP

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Chemical Component Summary
Name	1,7-HEPTYLENE-BIS-N,N'-SYN-2-PYRIDINIUMALDOXIME
Systematic Name (OpenEye OEToolkits)	(NE)-N-[[1-[7-[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]heptyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine
Formula	C₁₉ H₂₆ N₄ O₂
Molecular Weight	342.435
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O\N=C\c1[n+](cccc1)CCCCCCC[n+]2ccccc2\C=N\O
SMILES	CACTVS	3.341	ON=Cc1cccc[n+]1CCCCCCC[n+]2ccccc2C=NO
SMILES	OpenEye OEToolkits	1.5.0	c1cc[n+](c(c1)C=NO)CCCCCCC[n+]2ccccc2C=NO
Canonical SMILES	CACTVS	3.341	O\N=C\c1cccc[n+]1CCCCCCC[n+]2ccccc2\C=N\O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc[n+](c(c1)\C=N\O)CCCCCCC[n+]2ccccc2\C=N\O
InChI	InChI	1.03	InChI=1S/C19H24N4O2/c24-20-16-18-10-4-8-14-22(18)12-6-2-1-3-7-13-23-15-9-5-11-19(23)17-21-25/h4-5,8-11,14-17H,1-3,6-7,12-13H2/p+2
InChIKey	InChI	1.03	NJSMUQMHXZRXQC-UHFFFAOYSA-P

Related Resource References

Resource Name	Reference
PubChem	135998834, 135444708, 73155752, 135412777
ChEMBL	CHEMBL1187858

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