OM3

(R)-(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-(CYCLOHEXYLMETHYLCARBAMOYL)PHENYL]METHYL]-METHYL-AZANIUM

Created:	2011-07-01
Last modified:	2023-09-23

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2 entries where OM3 is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	63
Chiral Atom Count	0
Bond Count	66
Aromatic Bond Count	12

2D diagram of OM3

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Chemical Component Summary
Name	(R)-(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-(CYCLOHEXYLMETHYLCARBAMOYL)PHENYL]METHYL]-METHYL-AZANIUM
Systematic Name (OpenEye OEToolkits)	(4-carboxy-1,3-benzodioxol-5-yl)methyl-[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl]-methyl-azanium
Formula	C₂₅ H₃₁ N₂ O₅
Molecular Weight	439.524
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[NH+](Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4OCOc4c3C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	C[NH+](Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4c(c3C(=O)O)OCO4
Canonical SMILES	CACTVS	3.385	C[NH+](Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4OCOc4c3C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[NH+](Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4c(c3C(=O)O)OCO4
InChI	InChI	1.06	InChI=1S/C25H30N2O5/c1-27(15-19-11-12-21-23(32-16-31-21)22(19)25(29)30)14-18-9-5-6-10-20(18)24(28)26-13-17-7-3-2-4-8-17/h5-6,9-12,17H,2-4,7-8,13-16H2,1H3,(H,26,28)(H,29,30)/p+1
InChIKey	InChI	1.06	STKSSLWZOAVRQS-UHFFFAOYSA-O

Related Resource References

Resource Name	Reference
PubChem	137349846

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