2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane;2-propoxyethyl 2,2-dimethyl-6-phenyl-4-pyridin-4-ylhexanoate;2-propoxyethyl 4-[1-[2-hydroxy-3-[2-(2-hydroxy-4,4-dimethylpentoxy)ethoxy]propyl]pyridin-1-ium-4-yl]-2,2-dimethyl-6-phenylhexanoate

C68H105N2O14+ — CID 159741045

About 2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane;2-propoxyethyl 2,2-dimethyl-6-phenyl-4-pyridin-4-ylhexanoate;2-propoxyethyl 4-[1-[2-hydroxy-3-[2-(2-hydroxy-4,4-dimethylpentoxy)ethoxy]propyl]pyridin-1-ium-4-yl]-2,2-dimethyl-6-phenylhexanoate

2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane;2-propoxyethyl 2,2-dimethyl-6-phenyl-4-pyridin-4-ylhexanoate;2-propoxyethyl 4-[1-[2-hydroxy-3-[2-(2-hydroxy-4,4-dimethylpentoxy)ethoxy]propyl]pyridin-1-ium-4-yl]-2,2-dimethyl-6-phenylhexanoate (PubChem CID 159741045) has the molecular formula C68H105N2O14+ and a molecular weight of 1174.59 g/mol. Its IUPAC name is 2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane;2-propoxyethyl 2,2-dimethyl-6-phenyl-4-pyridin-4-ylhexanoate;2-propoxyethyl 4-[1-[2-hydroxy-3-[2-(2-hydroxy-4,4-dimethylpentoxy)ethoxy]propyl]pyridin-1-ium-4-yl]-2,2-dimethyl-6-phenylhexanoate.

Molecular Properties

• Compound Name: 2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane;2-propoxyethyl 2,2-dimethyl-6-phenyl-4-pyridin-4-ylhexanoate;2-propoxyethyl 4-[1-[2-hydroxy-3-[2-(2-hydroxy-4,4-dimethylpentoxy)ethoxy]propyl]pyridin-1-ium-4-yl]-2,2-dimethyl-6-phenylhexanoate
• PubChem CID: 159741045
• Molecular Formula: C68H105N2O14+
• Molecular Weight: 1174.59 g/mol
• Exact Mass: 1173.76
• IUPAC Name: 2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane;2-propoxyethyl 2,2-dimethyl-6-phenyl-4-pyridin-4-ylhexanoate;2-propoxyethyl 4-[1-[2-hydroxy-3-[2-(2-hydroxy-4,4-dimethylpentoxy)ethoxy]propyl]pyridin-1-ium-4-yl]-2,2-dimethyl-6-phenylhexanoate
• SMILES: C(COCC1CO1)OCC1CO1.CCCOCCOC(=O)C(C)(C)CC(CCc1ccccc1)c1cc[n+](CC(O)COCCOCC(O)CC(C)(C)C)cc1.CCCOCCOC(=O)C(C)(C)CC(CCc1ccccc1)c1ccncc1
• InChI: InChI=1S/C36H58NO7.C24H33NO3.C8H14O4/c1-7-19-41-22-23-44-34(40)36(5,6)24-31(14-13-29-11-9-8-10-12-29)30-15-17-37(18-16-30)26-33(39)28-43-21-20-42-27-32(38)25-35(2,3)4;1-4-16-27-17-18-28-23(26)24(2,3)19-22(21-12-14-25-15-13-21)11-10-20-8-6-5-7-9-20;1(9-3-7-5-11-7)2-10-4-8-6-12-8/h8-12,15-18,31-33,38-39H,7,13-14,19-28H2,1-6H3;5-9,12-15,22H,4,10-11,16-19H2,1-3H3;7-8H,1-6H2/q+1
• InChIKey: ZFRJRKGOZFOGJE-UHFFFAOYSA-N
• XLogP: 10.27
• TPSA: 190.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 41
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1174.59
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane;2-propoxyethyl 2,2-dimethyl-6-phenyl-4-pyridin-4-ylhexanoate;2-propoxyethyl 4-[1-[2-hydroxy-3-[2-(2-hydroxy-4,4-dimethylpentoxy)ethoxy]propyl]pyridin-1-ium-4-yl]-2,2-dimethyl-6-phenylhexanoate?

The IUPAC name of 2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane;2-propoxyethyl 2,2-dimethyl-6-phenyl-4-pyridin-4-ylhexanoate;2-propoxyethyl 4-[1-[2-hydroxy-3-[2-(2-hydroxy-4,4-dimethylpentoxy)ethoxy]propyl]pyridin-1-ium-4-yl]-2,2-dimethyl-6-phenylhexanoate (CID 159741045) is 2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane;2-propoxyethyl 2,2-dimethyl-6-phenyl-4-pyridin-4-ylhexanoate;2-propoxyethyl 4-[1-[2-hydroxy-3-[2-(2-hydroxy-4,4-dimethylpentoxy)ethoxy]propyl]pyridin-1-ium-4-yl]-2,2-dimethyl-6-phenylhexanoate.

What is the SMILES notation for 2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane;2-propoxyethyl 2,2-dimethyl-6-phenyl-4-pyridin-4-ylhexanoate;2-propoxyethyl 4-[1-[2-hydroxy-3-[2-(2-hydroxy-4,4-dimethylpentoxy)ethoxy]propyl]pyridin-1-ium-4-yl]-2,2-dimethyl-6-phenylhexanoate?

The canonical SMILES for 2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane;2-propoxyethyl 2,2-dimethyl-6-phenyl-4-pyridin-4-ylhexanoate;2-propoxyethyl 4-[1-[2-hydroxy-3-[2-(2-hydroxy-4,4-dimethylpentoxy)ethoxy]propyl]pyridin-1-ium-4-yl]-2,2-dimethyl-6-phenylhexanoate is C(COCC1CO1)OCC1CO1.CCCOCCOC(=O)C(C)(C)CC(CCc1ccccc1)c1cc[n+](CC(O)COCCOCC(O)CC(C)(C)C)cc1.CCCOCCOC(=O)C(C)(C)CC(CCc1ccccc1)c1ccncc1.

What is the InChIKey of 2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane;2-propoxyethyl 2,2-dimethyl-6-phenyl-4-pyridin-4-ylhexanoate;2-propoxyethyl 4-[1-[2-hydroxy-3-[2-(2-hydroxy-4,4-dimethylpentoxy)ethoxy]propyl]pyridin-1-ium-4-yl]-2,2-dimethyl-6-phenylhexanoate?

The InChIKey is ZFRJRKGOZFOGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58NO7.C24H33NO3.C8H14O4/c1-7-19-41-22-23-44-34(40)36(5,6)24-31(14-13-29-11-9-8-10-12-29)30-15-17-37(18-16-30)26-33(39)28-43-21-20-42-27-32(38)25-35(2,3)4;1-4-16-27-17-18-28-23(26)24(2,3)19-22(21-12-14-25-15-13-21)11-10-20-8-6-5-7-9-20;1(9-3-7-5-11-7)2-10-4-8-6-12-8/h8-12,15-18,31-33,38-39H,7,13-14,19-28H2,1-6H3;5-9,12-15,22H,4,10-11,16-19H2,1-3H3;7-8H,1-6H2/q+1;;.

What are the key properties of 2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane;2-propoxyethyl 2,2-dimethyl-6-phenyl-4-pyridin-4-ylhexanoate;2-propoxyethyl 4-[1-[2-hydroxy-3-[2-(2-hydroxy-4,4-dimethylpentoxy)ethoxy]propyl]pyridin-1-ium-4-yl]-2,2-dimethyl-6-phenylhexanoate?

2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane;2-propoxyethyl 2,2-dimethyl-6-phenyl-4-pyridin-4-ylhexanoate;2-propoxyethyl 4-[1-[2-hydroxy-3-[2-(2-hydroxy-4,4-dimethylpentoxy)ethoxy]propyl]pyridin-1-ium-4-yl]-2,2-dimethyl-6-phenylhexanoate has a molecular weight of 1174.59 g/mol, XLogP of 10.27, 41 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane;2-propoxyethyl 2,2-dimethyl-6-phenyl-4-pyridin-4-ylhexanoate;2-propoxyethyl 4-[1-[2-hydroxy-3-[2-(2-hydroxy-4,4-dimethylpentoxy)ethoxy]propyl]pyridin-1-ium-4-yl]-2,2-dimethyl-6-phenylhexanoate is sourced from PubChem (CID 159741045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).