[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate;2,2,2-trifluoroacetate

C31H36BrF3N2O4S2 — CID 10101247

IUPAC[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate;2,2,2-trifluoroacetate
SMILESCc1ccsc1CN(Cc1cc(Br)c(C)s1)C(=O)O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2.O=C([O-])C(F)(F)F
InChIInChI=1S/C29H36BrN2O2S2.C2HF3O2/c1-21-12-16-35-28(21)19-31(18-25-17-26(30)22(2)36-25)29(33)34-27-20-32(14-10-24(27)11-15-32)13-6-9-23-7-4-3-5-8-23;3-2(4,5)1(6)7/h3-5,7-8,12,16-17,24,27H,6,9-11,13-15,18-20H2,1-2H3;(H,6,7)/q+1;/p-1/t24?,27-,32?;/m0./s1
InChIKeyZETQILUTJDIRCU-GLSBDXMNSA-M
MW701.67 g/mol
LogP6.87
Rot. Bonds9

About [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate;2,2,2-trifluoroacetate

[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate;2,2,2-trifluoroacetate (PubChem CID 10101247) has the molecular formula C31H36BrF3N2O4S2 and a molecular weight of 701.67 g/mol. Its IUPAC name is [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate;2,2,2-trifluoroacetate
PubChem CID10101247
Molecular FormulaC31H36BrF3N2O4S2
Molecular Weight701.67 g/mol
Exact Mass700.13
IUPAC Name[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate;2,2,2-trifluoroacetate
SMILESCc1ccsc1CN(Cc1cc(Br)c(C)s1)C(=O)O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2.O=C([O-])C(F)(F)F
InChIInChI=1S/C29H36BrN2O2S2.C2HF3O2/c1-21-12-16-35-28(21)19-31(18-25-17-26(30)22(2)36-25)29(33)34-27-20-32(14-10-24(27)11-15-32)13-6-9-23-7-4-3-5-8-23;3-2(4,5)1(6)7/h3-5,7-8,12,16-17,24,27H,6,9-11,13-15,18-20H2,1-2H3;(H,6,7)/q+1;/p-1/t24?,27-,32?;/m0./s1
InChIKeyZETQILUTJDIRCU-GLSBDXMNSA-M
XLogP6.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.67
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate;2,2,2-trifluoroacetate with MolForge

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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-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate;2,2,2-trifluoroacetate?
The IUPAC name of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate;2,2,2-trifluoroacetate (CID 10101247) is [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate;2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate;2,2,2-trifluoroacetate?
The canonical SMILES for [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate;2,2,2-trifluoroacetate is Cc1ccsc1CN(Cc1cc(Br)c(C)s1)C(=O)O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2.O=C([O-])C(F)(F)F.
What is the InChIKey of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate;2,2,2-trifluoroacetate?
The InChIKey is ZETQILUTJDIRCU-GLSBDXMNSA-M. The full InChI is InChI=1S/C29H36BrN2O2S2.C2HF3O2/c1-21-12-16-35-28(21)19-31(18-25-17-26(30)22(2)36-25)29(33)34-27-20-32(14-10-24(27)11-15-32)13-6-9-23-7-4-3-5-8-23;3-2(4,5)1(6)7/h3-5,7-8,12,16-17,24,27H,6,9-11,13-15,18-20H2,1-2H3;(H,6,7)/q+1;/p-1/t24?,27-,32?;/m0./s1.
What are the key properties of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate;2,2,2-trifluoroacetate?
[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate;2,2,2-trifluoroacetate has a molecular weight of 701.67 g/mol, XLogP of 6.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 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-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate;2,2,2-trifluoroacetate is sourced from PubChem (CID 10101247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).