[(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylpropanoate

C24H32NO2S2+ — CID 11283626

IUPAC[(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylpropanoate
SMILESCC(C)=CCC[N+]12CCC(CC1)[C@@H](OC(=O)C(C)(c1cccs1)c1cccs1)C2
InChIInChI=1S/C24H32NO2S2/c1-18(2)7-4-12-25-13-10-19(11-14-25)20(17-25)27-23(26)24(3,21-8-5-15-28-21)22-9-6-16-29-22/h5-9,15-16,19-20H,4,10-14,17H2,1-3H3/q+1/t19?,20-,25?/m0/s1
InChIKeyGQUQXSFLKLIXIG-CMAULLTDSA-N
MW430.66 g/mol
LogP5.62
Rot. Bonds7

About [(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylpropanoate

[(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylpropanoate (PubChem CID 11283626) has the molecular formula C24H32NO2S2+ and a molecular weight of 430.66 g/mol. Its IUPAC name is [(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylpropanoate.

Molecular Properties

Compound Name[(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylpropanoate
PubChem CID11283626
Molecular FormulaC24H32NO2S2+
Molecular Weight430.66 g/mol
Exact Mass430.19
IUPAC Name[(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylpropanoate
SMILESCC(C)=CCC[N+]12CCC(CC1)[C@@H](OC(=O)C(C)(c1cccs1)c1cccs1)C2
InChIInChI=1S/C24H32NO2S2/c1-18(2)7-4-12-25-13-10-19(11-14-25)20(17-25)27-23(26)24(3,21-8-5-15-28-21)22-9-6-16-29-22/h5-9,15-16,19-20H,4,10-14,17H2,1-3H3/q+1/t19?,20-,25?/m0/s1
InChIKeyGQUQXSFLKLIXIG-CMAULLTDSA-N
XLogP5.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.66
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylpropanoate?
The IUPAC name of [(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylpropanoate (CID 11283626) is [(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylpropanoate.
What is the SMILES notation for [(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylpropanoate?
The canonical SMILES for [(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylpropanoate is CC(C)=CCC[N+]12CCC(CC1)[C@@H](OC(=O)C(C)(c1cccs1)c1cccs1)C2.
What is the InChIKey of [(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylpropanoate?
The InChIKey is GQUQXSFLKLIXIG-CMAULLTDSA-N. The full InChI is InChI=1S/C24H32NO2S2/c1-18(2)7-4-12-25-13-10-19(11-14-25)20(17-25)27-23(26)24(3,21-8-5-15-28-21)22-9-6-16-29-22/h5-9,15-16,19-20H,4,10-14,17H2,1-3H3/q+1/t19?,20-,25?/m0/s1.
What are the key properties of [(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylpropanoate?
[(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylpropanoate has a molecular weight of 430.66 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dithiophen-2-ylpropanoate is sourced from PubChem (CID 11283626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).