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

C36H58NO7+ — CID 159741046

IUPAC2-propoxyethyl 4-[1-[2-hydroxy-3-[2-(2-hydroxy-4,4-dimethylpentoxy)ethoxy]propyl]pyridin-1-ium-4-yl]-2,2-dimethyl-6-phenylhexanoate
SMILESCCCOCCOC(=O)C(C)(C)CC(CCc1ccccc1)c1cc[n+](CC(O)COCCOCC(O)CC(C)(C)C)cc1
InChIInChI=1S/C36H58NO7/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/h8-12,15-18,31-33,38-39H,7,13-14,19-28H2,1-6H3/q+1
InChIKeyZCCHOCGYMBBJAR-UHFFFAOYSA-N
MW616.86 g/mol
LogP5.27
Rot. Bonds22

About 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-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 159741046) has the molecular formula C36H58NO7+ and a molecular weight of 616.86 g/mol. Its IUPAC name is 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 Name2-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 CID159741046
Molecular FormulaC36H58NO7+
Molecular Weight616.86 g/mol
Exact Mass616.42
IUPAC Name2-propoxyethyl 4-[1-[2-hydroxy-3-[2-(2-hydroxy-4,4-dimethylpentoxy)ethoxy]propyl]pyridin-1-ium-4-yl]-2,2-dimethyl-6-phenylhexanoate
SMILESCCCOCCOC(=O)C(C)(C)CC(CCc1ccccc1)c1cc[n+](CC(O)COCCOCC(O)CC(C)(C)C)cc1
InChIInChI=1S/C36H58NO7/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/h8-12,15-18,31-33,38-39H,7,13-14,19-28H2,1-6H3/q+1
InChIKeyZCCHOCGYMBBJAR-UHFFFAOYSA-N
XLogP5.27
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.86
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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
2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)hexanoate chloride
CID 158434881
benzyl 2,2-dimethyl-4-phenylhexanoate
CID 20596745
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
2-(2-methoxyethoxy)ethyl 2,2-dimethyl-4-pyridin-4-ylhexanoate
CID 59116281
1-(3-phenylpropoxy)pentan-2-ol
CID 62042803
2-[2-chloro-3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-3-oxopropyl]-7-ethoxy-2,6,6-trimethyl-7-oxo-4-phenylheptanoic acid
CID 155765011
2-propoxyethyl 2-amino-2-phenylacetate
CID 55234460
benzyl (3R)-3-hydroxy-4-(2-phenylethoxy)butanoate
CID 134919320
2-hydroxypropyl 2-(2-phenylethoxy)ethyl carbonate
CID 130220835
1-phenyl-4-propoxybutan-2-ol
CID 105076516
2,2-dimethyl-8-phenyloctan-4-ol
CID 164840740

Frequently Asked Questions

What is the IUPAC name of 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-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 159741046) is 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-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-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 CCCOCCOC(=O)C(C)(C)CC(CCc1ccccc1)c1cc[n+](CC(O)COCCOCC(O)CC(C)(C)C)cc1.
What is the InChIKey of 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 ZCCHOCGYMBBJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58NO7/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/h8-12,15-18,31-33,38-39H,7,13-14,19-28H2,1-6H3/q+1.
What are the key properties of 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-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 616.86 g/mol, XLogP of 5.27, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 159741046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).