[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate

C25H35N2O2S+ — CID 10229167

IUPAC[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate
SMILESCCCCN(C(=O)O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)c1ccccc1
InChIInChI=1S/C25H35N2O2S/c1-2-3-15-26(22-9-5-4-6-10-22)25(28)29-24-20-27(17-13-21(24)14-18-27)16-7-11-23-12-8-19-30-23/h4-6,8-10,12,19,21,24H,2-3,7,11,13-18,20H2,1H3/q+1/t21?,24-,27?/m0/s1
InChIKeyWRRKXJXJKFCUCR-BMMPOPSUSA-N
MW427.63 g/mol
LogP5.73
Rot. Bonds9

About [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate

[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate (PubChem CID 10229167) has the molecular formula C25H35N2O2S+ and a molecular weight of 427.63 g/mol. Its IUPAC name is [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate.

Molecular Properties

Compound Name[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate
PubChem CID10229167
Molecular FormulaC25H35N2O2S+
Molecular Weight427.63 g/mol
Exact Mass427.24
IUPAC Name[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate
SMILESCCCCN(C(=O)O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)c1ccccc1
InChIInChI=1S/C25H35N2O2S/c1-2-3-15-26(22-9-5-4-6-10-22)25(28)29-24-20-27(17-13-21(24)14-18-27)16-7-11-23-12-8-19-30-23/h4-6,8-10,12,19,21,24H,2-3,7,11,13-18,20H2,1H3/q+1/t21?,24-,27?/m0/s1
InChIKeyWRRKXJXJKFCUCR-BMMPOPSUSA-N
XLogP5.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.63
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate?
The IUPAC name of [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate (CID 10229167) is [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate.
What is the SMILES notation for [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate?
The canonical SMILES for [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate is CCCCN(C(=O)O[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)c1ccccc1.
What is the InChIKey of [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate?
The InChIKey is WRRKXJXJKFCUCR-BMMPOPSUSA-N. The full InChI is InChI=1S/C25H35N2O2S/c1-2-3-15-26(22-9-5-4-6-10-22)25(28)29-24-20-27(17-13-21(24)14-18-27)16-7-11-23-12-8-19-30-23/h4-6,8-10,12,19,21,24H,2-3,7,11,13-18,20H2,1H3/q+1/t21?,24-,27?/m0/s1.
What are the key properties of [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate?
[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate has a molecular weight of 427.63 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate is sourced from PubChem (CID 10229167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).