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

C30H32BrF3N2O3 — CID 54582844

IUPAC[(3R)-1-(2-phenoxyethyl)-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(CCOc4ccccc4)CCC2CC3)c1.[Br-]
InChIInChI=1S/C30H32F3N2O3.BrH/c1-21-6-5-7-24(16-21)34(19-23-17-27(32)28(33)18-26(23)31)30(36)38-29-20-35(12-10-22(29)11-13-35)14-15-37-25-8-3-2-4-9-25;/h2-9,16-18,22,29H,10-15,19-20H2,1H3;1H/q+1;/p-1/t22?,29-,35?;/m0./s1
InChIKeyQNJLKXCSRKQDKU-JQXPCOHGSA-M
MW605.50 g/mol
LogP3.25
Rot. Bonds8

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

[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate bromide (PubChem CID 54582844) has the molecular formula C30H32BrF3N2O3 and a molecular weight of 605.50 g/mol. Its IUPAC name is [(3R)-1-(2-phenoxyethyl)-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-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate bromide
PubChem CID54582844
Molecular FormulaC30H32BrF3N2O3
Molecular Weight605.50 g/mol
Exact Mass604.15
IUPAC Name[(3R)-1-(2-phenoxyethyl)-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(CCOc4ccccc4)CCC2CC3)c1.[Br-]
InChIInChI=1S/C30H32F3N2O3.BrH/c1-21-6-5-7-24(16-21)34(19-23-17-27(32)28(33)18-26(23)31)30(36)38-29-20-35(12-10-22(29)11-13-35)14-15-37-25-8-3-2-4-9-25;/h2-9,16-18,22,29H,10-15,19-20H2,1H3;1H/q+1;/p-1/t22?,29-,35?;/m0./s1
InChIKeyQNJLKXCSRKQDKU-JQXPCOHGSA-M
XLogP3.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.50
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-phenoxyethyl)-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-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate bromide (CID 54582844) is [(3R)-1-(2-phenoxyethyl)-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-(2-phenoxyethyl)-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-(2-phenoxyethyl)-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(CCOc4ccccc4)CCC2CC3)c1.[Br-].
What is the InChIKey of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate bromide?
The InChIKey is QNJLKXCSRKQDKU-JQXPCOHGSA-M. The full InChI is InChI=1S/C30H32F3N2O3.BrH/c1-21-6-5-7-24(16-21)34(19-23-17-27(32)28(33)18-26(23)31)30(36)38-29-20-35(12-10-22(29)11-13-35)14-15-37-25-8-3-2-4-9-25;/h2-9,16-18,22,29H,10-15,19-20H2,1H3;1H/q+1;/p-1/t22?,29-,35?;/m0./s1.
What are the key properties of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate bromide?
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate bromide has a molecular weight of 605.50 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate bromide is sourced from PubChem (CID 54582844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).