[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2,2-dimethylazetidin-1-yl)-2-phenylpropanoate bromide

C30H41BrN2O3 — CID 69090237

IUPAC[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2,2-dimethylazetidin-1-yl)-2-phenylpropanoate bromide
SMILESCC1(C)CCN1C(C)(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)c1ccccc1.[Br-]
InChIInChI=1S/C30H41N2O3.BrH/c1-29(2)17-18-31(29)30(3,25-11-6-4-7-12-25)28(33)35-27-23-32(20-15-24(27)16-21-32)19-10-22-34-26-13-8-5-9-14-26;/h4-9,11-14,24,27H,10,15-23H2,1-3H3;1H/q+1;/p-1/t24?,27-,30?,32?;/m0./s1
InChIKeyJTQZQCNNAOKNKN-QVBXJKLASA-M
MW557.57 g/mol
LogP2.01
Rot. Bonds9

About [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2,2-dimethylazetidin-1-yl)-2-phenylpropanoate bromide

[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2,2-dimethylazetidin-1-yl)-2-phenylpropanoate bromide (PubChem CID 69090237) has the molecular formula C30H41BrN2O3 and a molecular weight of 557.57 g/mol. Its IUPAC name is [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2,2-dimethylazetidin-1-yl)-2-phenylpropanoate bromide.

Molecular Properties

Compound Name[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2,2-dimethylazetidin-1-yl)-2-phenylpropanoate bromide
PubChem CID69090237
Molecular FormulaC30H41BrN2O3
Molecular Weight557.57 g/mol
Exact Mass556.23
IUPAC Name[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2,2-dimethylazetidin-1-yl)-2-phenylpropanoate bromide
SMILESCC1(C)CCN1C(C)(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)c1ccccc1.[Br-]
InChIInChI=1S/C30H41N2O3.BrH/c1-29(2)17-18-31(29)30(3,25-11-6-4-7-12-25)28(33)35-27-23-32(20-15-24(27)16-21-32)19-10-22-34-26-13-8-5-9-14-26;/h4-9,11-14,24,27H,10,15-23H2,1-3H3;1H/q+1;/p-1/t24?,27-,30?,32?;/m0./s1
InChIKeyJTQZQCNNAOKNKN-QVBXJKLASA-M
XLogP2.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.57
LogP ≤ 52.01
H-Bond Donors ≤ 50
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-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2,2-dimethylazetidin-1-yl)-2-phenylpropanoate bromide?
The IUPAC name of [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2,2-dimethylazetidin-1-yl)-2-phenylpropanoate bromide (CID 69090237) is [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2,2-dimethylazetidin-1-yl)-2-phenylpropanoate bromide.
What is the SMILES notation for [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2,2-dimethylazetidin-1-yl)-2-phenylpropanoate bromide?
The canonical SMILES for [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2,2-dimethylazetidin-1-yl)-2-phenylpropanoate bromide is CC1(C)CCN1C(C)(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)c1ccccc1.[Br-].
What is the InChIKey of [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2,2-dimethylazetidin-1-yl)-2-phenylpropanoate bromide?
The InChIKey is JTQZQCNNAOKNKN-QVBXJKLASA-M. The full InChI is InChI=1S/C30H41N2O3.BrH/c1-29(2)17-18-31(29)30(3,25-11-6-4-7-12-25)28(33)35-27-23-32(20-15-24(27)16-21-32)19-10-22-34-26-13-8-5-9-14-26;/h4-9,11-14,24,27H,10,15-23H2,1-3H3;1H/q+1;/p-1/t24?,27-,30?,32?;/m0./s1.
What are the key properties of [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2,2-dimethylazetidin-1-yl)-2-phenylpropanoate bromide?
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2,2-dimethylazetidin-1-yl)-2-phenylpropanoate bromide has a molecular weight of 557.57 g/mol, XLogP of 2.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2,2-dimethylazetidin-1-yl)-2-phenylpropanoate bromide is sourced from PubChem (CID 69090237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).