methyl 3-[3-[(3R)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]benzoate

C28H32NO6S2+ — CID 66592747

IUPACmethyl 3-[3-[(3R)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]benzoate
SMILESCOC(=O)c1cccc(OCCC[N+]23CCC(CC2)[C@@H](OC(=O)C(O)(c2cccs2)c2cccs2)C3)c1
InChIInChI=1S/C28H32NO6S2/c1-33-26(30)21-6-2-7-22(18-21)34-15-5-12-29-13-10-20(11-14-29)23(19-29)35-27(31)28(32,24-8-3-16-36-24)25-9-4-17-37-25/h2-4,6-9,16-18,20,23,32H,5,10-15,19H2,1H3/q+1/t20?,23-,29?/m0/s1
InChIKeyIYAJLBSDYXWQFL-OTQLNIJOSA-N
MW542.70 g/mol
LogP4.45
Rot. Bonds10

About methyl 3-[3-[(3R)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]benzoate

methyl 3-[3-[(3R)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]benzoate (PubChem CID 66592747) has the molecular formula C28H32NO6S2+ and a molecular weight of 542.70 g/mol. Its IUPAC name is methyl 3-[3-[(3R)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[(3R)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]benzoate
PubChem CID66592747
Molecular FormulaC28H32NO6S2+
Molecular Weight542.70 g/mol
Exact Mass542.17
IUPAC Namemethyl 3-[3-[(3R)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]benzoate
SMILESCOC(=O)c1cccc(OCCC[N+]23CCC(CC2)[C@@H](OC(=O)C(O)(c2cccs2)c2cccs2)C3)c1
InChIInChI=1S/C28H32NO6S2/c1-33-26(30)21-6-2-7-22(18-21)34-15-5-12-29-13-10-20(11-14-29)23(19-29)35-27(31)28(32,24-8-3-16-36-24)25-9-4-17-37-25/h2-4,6-9,16-18,20,23,32H,5,10-15,19H2,1H3/q+1/t20?,23-,29?/m0/s1
InChIKeyIYAJLBSDYXWQFL-OTQLNIJOSA-N
XLogP4.45
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.70
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(3R)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]benzoate?
The IUPAC name of methyl 3-[3-[(3R)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]benzoate (CID 66592747) is methyl 3-[3-[(3R)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]benzoate.
What is the SMILES notation for methyl 3-[3-[(3R)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]benzoate?
The canonical SMILES for methyl 3-[3-[(3R)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]benzoate is COC(=O)c1cccc(OCCC[N+]23CCC(CC2)[C@@H](OC(=O)C(O)(c2cccs2)c2cccs2)C3)c1.
What is the InChIKey of methyl 3-[3-[(3R)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]benzoate?
The InChIKey is IYAJLBSDYXWQFL-OTQLNIJOSA-N. The full InChI is InChI=1S/C28H32NO6S2/c1-33-26(30)21-6-2-7-22(18-21)34-15-5-12-29-13-10-20(11-14-29)23(19-29)35-27(31)28(32,24-8-3-16-36-24)25-9-4-17-37-25/h2-4,6-9,16-18,20,23,32H,5,10-15,19H2,1H3/q+1/t20?,23-,29?/m0/s1.
What are the key properties of methyl 3-[3-[(3R)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]benzoate?
methyl 3-[3-[(3R)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]benzoate has a molecular weight of 542.70 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(3R)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]benzoate is sourced from PubChem (CID 66592747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).