H45

N-(3-{2-[(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide

Created:	2013-04-26
Last modified:	2014-02-12

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1 entries where H45 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	0
Bond Count	60
Aromatic Bond Count	22

2D diagram of H45

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Chemical Component Summary
Name	N-(3-{2-[(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
Systematic Name (OpenEye OEToolkits)	N-[3-[2-[[3-[(C-thiophen-2-ylcarbonimidoyl)amino]phenyl]methylamino]ethyl]phenyl]thiophene-2-carboximidamide
Formula	C₂₅ H₂₅ N₅ S₂
Molecular Weight	459.63
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	s1cccc1C(=[N@H])Nc2cccc(c2)CCNCc3cc(ccc3)NC(=[N@H])c4sccc4
SMILES	CACTVS	3.370	N=C(Nc1cccc(CCNCc2cccc(NC(=N)c3sccc3)c2)c1)c4sccc4
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)NC(=N)c2cccs2)CCNCc3cccc(c3)NC(=N)c4cccs4
Canonical SMILES	CACTVS	3.370	N=C(Nc1cccc(CCNCc2cccc(NC(=N)c3sccc3)c2)c1)c4sccc4
Canonical SMILES	OpenEye OEToolkits	1.7.6	[H]/N=C(\c1cccs1)/Nc2cccc(c2)CCNCc3cccc(c3)N/C(=N\[H])/c4cccs4
InChI	InChI	1.03	InChI=1S/C25H25N5S2/c26-24(22-9-3-13-31-22)29-20-7-1-5-18(15-20)11-12-28-17-19-6-2-8-21(16-19)30-25(27)23-10-4-14-32-23/h1-10,13-16,28H,11-12,17H2,(H2,26,29)(H2,27,30)
InChIKey	InChI	1.03	XOPUOZGTJJXXTH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	72725797
ChEMBL	CHEMBL3128245

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