[(3R)-1-[3-(3-hydroxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate

C27H37N2O4+ — CID 10119377

IUPAC[(3R)-1-[3-(3-hydroxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate
SMILESCCCCN(C(=O)O[C@H]1C[N+]2(CCCOc3cccc(O)c3)CCC1CC2)c1ccccc1
InChIInChI=1S/C27H36N2O4/c1-2-3-15-28(23-9-5-4-6-10-23)27(31)33-26-21-29(17-13-22(26)14-18-29)16-8-19-32-25-12-7-11-24(30)20-25/h4-7,9-12,20,22,26H,2-3,8,13-19,21H2,1H3/p+1/t22?,26-,29?/m0/s1
InChIKeyDVJHMGKXVDCRJI-GDWJQBMWSA-O
MW453.60 g/mol
LogP5.21
Rot. Bonds10

About [(3R)-1-[3-(3-hydroxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate

[(3R)-1-[3-(3-hydroxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate (PubChem CID 10119377) has the molecular formula C27H37N2O4+ and a molecular weight of 453.60 g/mol. Its IUPAC name is [(3R)-1-[3-(3-hydroxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate.

Molecular Properties

Compound Name[(3R)-1-[3-(3-hydroxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate
PubChem CID10119377
Molecular FormulaC27H37N2O4+
Molecular Weight453.60 g/mol
Exact Mass453.27
IUPAC Name[(3R)-1-[3-(3-hydroxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate
SMILESCCCCN(C(=O)O[C@H]1C[N+]2(CCCOc3cccc(O)c3)CCC1CC2)c1ccccc1
InChIInChI=1S/C27H36N2O4/c1-2-3-15-28(23-9-5-4-6-10-23)27(31)33-26-21-29(17-13-22(26)14-18-29)16-8-19-32-25-12-7-11-24(30)20-25/h4-7,9-12,20,22,26H,2-3,8,13-19,21H2,1H3/p+1/t22?,26-,29?/m0/s1
InChIKeyDVJHMGKXVDCRJI-GDWJQBMWSA-O
XLogP5.21
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.60
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(3R)-1-[3-(3-hydroxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate?
The IUPAC name of [(3R)-1-[3-(3-hydroxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate (CID 10119377) is [(3R)-1-[3-(3-hydroxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate.
What is the SMILES notation for [(3R)-1-[3-(3-hydroxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate?
The canonical SMILES for [(3R)-1-[3-(3-hydroxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate is CCCCN(C(=O)O[C@H]1C[N+]2(CCCOc3cccc(O)c3)CCC1CC2)c1ccccc1.
What is the InChIKey of [(3R)-1-[3-(3-hydroxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate?
The InChIKey is DVJHMGKXVDCRJI-GDWJQBMWSA-O. The full InChI is InChI=1S/C27H36N2O4/c1-2-3-15-28(23-9-5-4-6-10-23)27(31)33-26-21-29(17-13-22(26)14-18-29)16-8-19-32-25-12-7-11-24(30)20-25/h4-7,9-12,20,22,26H,2-3,8,13-19,21H2,1H3/p+1/t22?,26-,29?/m0/s1.
What are the key properties of [(3R)-1-[3-(3-hydroxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate?
[(3R)-1-[3-(3-hydroxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate has a molecular weight of 453.60 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[3-(3-hydroxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate is sourced from PubChem (CID 10119377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).