[(3S)-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

C29H36BrN2O2S2+ — CID 142844591

About [(3S)-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

[(3S)-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 (PubChem CID 142844591) has the molecular formula C29H36BrN2O2S2+ and a molecular weight of 588.66 g/mol. Its IUPAC name is [(3S)-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.

Molecular Properties

• Compound Name: [(3S)-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
• PubChem CID: 142844591
• Molecular Formula: C29H36BrN2O2S2+
• Molecular Weight: 588.66 g/mol
• Exact Mass: 587.14
• IUPAC Name: [(3S)-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
• SMILES: Cc1ccsc1CN(Cc1cc(Br)c(C)s1)C(=O)O[C@@H]1C[N+]2(CCCc3ccccc3)CCC1CC2
• InChI: InChI=1S/C29H36BrN2O2S2/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/h3-5,7-8,12,16-17,24,27H,6,9-11,13-15,18-20H2,1-2H3/q+1/t24?,27-,32?/m1/s1
• InChIKey: OGMJEJYPNDFHQX-FEMYGITRSA-N
• XLogP: 7.57
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-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?

The IUPAC name of [(3S)-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 (CID 142844591) is [(3S)-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.

What is the SMILES notation for [(3S)-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?

The canonical SMILES for [(3S)-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 is Cc1ccsc1CN(Cc1cc(Br)c(C)s1)C(=O)O[C@@H]1C[N+]2(CCCc3ccccc3)CCC1CC2.

What is the InChIKey of [(3S)-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?

The InChIKey is OGMJEJYPNDFHQX-FEMYGITRSA-N. The full InChI is InChI=1S/C29H36BrN2O2S2/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/h3-5,7-8,12,16-17,24,27H,6,9-11,13-15,18-20H2,1-2H3/q+1/t24?,27-,32?/m1/s1.

What are the key properties of [(3S)-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?

[(3S)-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 has a molecular weight of 588.66 g/mol, XLogP of 7.57, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-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 is sourced from PubChem (CID 142844591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).