[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate bromide

C31H34BrF3N2O2 — CID 54586744

IUPAC[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate bromide
SMILESCc1cccc(N(Cc2cc(F)c(F)cc2F)C(=O)O[C@H]2C[N+]3(CCCc4ccccc4)CCC2CC3)c1.[Br-]
InChIInChI=1S/C31H34F3N2O2.BrH/c1-22-7-5-11-26(17-22)35(20-25-18-28(33)29(34)19-27(25)32)31(37)38-30-21-36(15-12-24(30)13-16-36)14-6-10-23-8-3-2-4-9-23;/h2-5,7-9,11,17-19,24,30H,6,10,12-16,20-21H2,1H3;1H/q+1;/p-1/t24?,30-,36?;/m0./s1
InChIKeyQKWOYWROMVNAEX-QKIIOBKNSA-M
MW603.52 g/mol
LogP3.80
Rot. Bonds8

About [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate bromide

[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate bromide (PubChem CID 54586744) has the molecular formula C31H34BrF3N2O2 and a molecular weight of 603.52 g/mol. Its IUPAC name is [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate bromide.

Molecular Properties

Compound Name[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate bromide
PubChem CID54586744
Molecular FormulaC31H34BrF3N2O2
Molecular Weight603.52 g/mol
Exact Mass602.18
IUPAC Name[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate bromide
SMILESCc1cccc(N(Cc2cc(F)c(F)cc2F)C(=O)O[C@H]2C[N+]3(CCCc4ccccc4)CCC2CC3)c1.[Br-]
InChIInChI=1S/C31H34F3N2O2.BrH/c1-22-7-5-11-26(17-22)35(20-25-18-28(33)29(34)19-27(25)32)31(37)38-30-21-36(15-12-24(30)13-16-36)14-6-10-23-8-3-2-4-9-23;/h2-5,7-9,11,17-19,24,30H,6,10,12-16,20-21H2,1H3;1H/q+1;/p-1/t24?,30-,36?;/m0./s1
InChIKeyQKWOYWROMVNAEX-QKIIOBKNSA-M
XLogP3.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.52
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate bromide?
The IUPAC name of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate bromide (CID 54586744) is [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate bromide.
What is the SMILES notation for [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate bromide?
The canonical SMILES for [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate bromide is Cc1cccc(N(Cc2cc(F)c(F)cc2F)C(=O)O[C@H]2C[N+]3(CCCc4ccccc4)CCC2CC3)c1.[Br-].
What is the InChIKey of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate bromide?
The InChIKey is QKWOYWROMVNAEX-QKIIOBKNSA-M. The full InChI is InChI=1S/C31H34F3N2O2.BrH/c1-22-7-5-11-26(17-22)35(20-25-18-28(33)29(34)19-27(25)32)31(37)38-30-21-36(15-12-24(30)13-16-36)14-6-10-23-8-3-2-4-9-23;/h2-5,7-9,11,17-19,24,30H,6,10,12-16,20-21H2,1H3;1H/q+1;/p-1/t24?,30-,36?;/m0./s1.
What are the key properties of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate bromide?
[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate bromide has a molecular weight of 603.52 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate bromide is sourced from PubChem (CID 54586744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).