B5S

3-{5-[(3-hydroxy-5-methoxyphenyl)amino]-2-(phenylcarbamoyl)phenoxy}propan-1-aminium

Created:	2014-05-21
Last modified:	2014-10-08

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1 entries where B5S is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	56
Chiral Atom Count	0
Bond Count	58
Aromatic Bond Count	18

2D diagram of B5S

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Chemical Component Summary
Name	3-{5-[(3-hydroxy-5-methoxyphenyl)amino]-2-(phenylcarbamoyl)phenoxy}propan-1-aminium
Systematic Name (OpenEye OEToolkits)	3-[5-[(3-methoxy-5-oxidanyl-phenyl)amino]-2-(phenylcarbamoyl)phenoxy]propylazanium
Formula	C₂₃ H₂₆ N₃ O₄
Molecular Weight	408.47
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1ccccc1)c2ccc(cc2OCCC[NH3+])Nc3cc(O)cc(OC)c3
SMILES	CACTVS	3.385	COc1cc(O)cc(Nc2ccc(C(=O)Nc3ccccc3)c(OCCC[NH3+])c2)c1
SMILES	OpenEye OEToolkits	1.7.6	COc1cc(cc(c1)O)Nc2ccc(c(c2)OCCC[NH3+])C(=O)Nc3ccccc3
Canonical SMILES	CACTVS	3.385	COc1cc(O)cc(Nc2ccc(C(=O)Nc3ccccc3)c(OCCC[NH3+])c2)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	COc1cc(cc(c1)O)Nc2ccc(c(c2)OCCC[NH3+])C(=O)Nc3ccccc3
InChI	InChI	1.03	InChI=1S/C23H25N3O4/c1-29-20-13-18(12-19(27)15-20)25-17-8-9-21(22(14-17)30-11-5-10-24)23(28)26-16-6-3-2-4-7-16/h2-4,6-9,12-15,25,27H,5,10-11,24H2,1H3,(H,26,28)/p+1
InChIKey	InChI	1.03	TUABKEMVLJKHPG-UHFFFAOYSA-O

Related Resource References

Resource Name	Reference
PubChem	78350470

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