[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-methyl-6-thiophen-2-ylphenyl)carbamate bromide

C21H27BrN2O2S — CID 69277298

IUPAC[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-methyl-6-thiophen-2-ylphenyl)carbamate bromide
SMILESCc1cccc(-c2cccs2)c1NC(=O)OC1C[C@H]2CC[C@@H](C1)[N+]2(C)C.[Br-]
InChIInChI=1S/C21H26N2O2S.BrH/c1-14-6-4-7-18(19-8-5-11-26-19)20(14)22-21(24)25-17-12-15-9-10-16(13-17)23(15,2)3;/h4-8,11,15-17H,9-10,12-13H2,1-3H3;1H/t15-,16+,17?;
InChIKeyXIVRJWFVHNSYRJ-NDRUTXPUSA-N
MW451.43 g/mol
LogP2.05
Rot. Bonds3

About [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-methyl-6-thiophen-2-ylphenyl)carbamate bromide

[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-methyl-6-thiophen-2-ylphenyl)carbamate bromide (PubChem CID 69277298) has the molecular formula C21H27BrN2O2S and a molecular weight of 451.43 g/mol. Its IUPAC name is [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-methyl-6-thiophen-2-ylphenyl)carbamate bromide.

Molecular Properties

Compound Name[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-methyl-6-thiophen-2-ylphenyl)carbamate bromide
PubChem CID69277298
Molecular FormulaC21H27BrN2O2S
Molecular Weight451.43 g/mol
Exact Mass450.10
IUPAC Name[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-methyl-6-thiophen-2-ylphenyl)carbamate bromide
SMILESCc1cccc(-c2cccs2)c1NC(=O)OC1C[C@H]2CC[C@@H](C1)[N+]2(C)C.[Br-]
InChIInChI=1S/C21H26N2O2S.BrH/c1-14-6-4-7-18(19-8-5-11-26-19)20(14)22-21(24)25-17-12-15-9-10-16(13-17)23(15,2)3;/h4-8,11,15-17H,9-10,12-13H2,1-3H3;1H/t15-,16+,17?;
InChIKeyXIVRJWFVHNSYRJ-NDRUTXPUSA-N
XLogP2.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-methyl-6-thiophen-2-ylphenyl)carbamate bromide?
The IUPAC name of [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-methyl-6-thiophen-2-ylphenyl)carbamate bromide (CID 69277298) is [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-methyl-6-thiophen-2-ylphenyl)carbamate bromide.
What is the SMILES notation for [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-methyl-6-thiophen-2-ylphenyl)carbamate bromide?
The canonical SMILES for [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-methyl-6-thiophen-2-ylphenyl)carbamate bromide is Cc1cccc(-c2cccs2)c1NC(=O)OC1C[C@H]2CC[C@@H](C1)[N+]2(C)C.[Br-].
What is the InChIKey of [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-methyl-6-thiophen-2-ylphenyl)carbamate bromide?
The InChIKey is XIVRJWFVHNSYRJ-NDRUTXPUSA-N. The full InChI is InChI=1S/C21H26N2O2S.BrH/c1-14-6-4-7-18(19-8-5-11-26-19)20(14)22-21(24)25-17-12-15-9-10-16(13-17)23(15,2)3;/h4-8,11,15-17H,9-10,12-13H2,1-3H3;1H/t15-,16+,17?;.
What are the key properties of [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-methyl-6-thiophen-2-ylphenyl)carbamate bromide?
[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-methyl-6-thiophen-2-ylphenyl)carbamate bromide has a molecular weight of 451.43 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-methyl-6-thiophen-2-ylphenyl)carbamate bromide is sourced from PubChem (CID 69277298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).