[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(3-methylthiophen-2-yl)methyl]-N-phenylcarbamate bromide

C22H29BrN2O2S — CID 11626846

IUPAC[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(3-methylthiophen-2-yl)methyl]-N-phenylcarbamate bromide
SMILESCc1ccsc1CN(C(=O)OC1C[C@H]2CC[C@@H](C1)[N+]2(C)C)c1ccccc1.[Br-]
InChIInChI=1S/C22H29N2O2S.BrH/c1-16-11-12-27-21(16)15-23(17-7-5-4-6-8-17)22(25)26-20-13-18-9-10-19(14-20)24(18,2)3;/h4-8,11-12,18-20H,9-10,13-15H2,1-3H3;1H/q+1;/p-1/t18-,19+,20?;
InChIKeyWFYAISOAZNWVBA-IIPFOPBBSA-M
MW465.46 g/mol
LogP1.97
Rot. Bonds4

About [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(3-methylthiophen-2-yl)methyl]-N-phenylcarbamate bromide

[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(3-methylthiophen-2-yl)methyl]-N-phenylcarbamate bromide (PubChem CID 11626846) has the molecular formula C22H29BrN2O2S and a molecular weight of 465.46 g/mol. Its IUPAC name is [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(3-methylthiophen-2-yl)methyl]-N-phenylcarbamate bromide.

Molecular Properties

Compound Name[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(3-methylthiophen-2-yl)methyl]-N-phenylcarbamate bromide
PubChem CID11626846
Molecular FormulaC22H29BrN2O2S
Molecular Weight465.46 g/mol
Exact Mass464.11
IUPAC Name[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(3-methylthiophen-2-yl)methyl]-N-phenylcarbamate bromide
SMILESCc1ccsc1CN(C(=O)OC1C[C@H]2CC[C@@H](C1)[N+]2(C)C)c1ccccc1.[Br-]
InChIInChI=1S/C22H29N2O2S.BrH/c1-16-11-12-27-21(16)15-23(17-7-5-4-6-8-17)22(25)26-20-13-18-9-10-19(14-20)24(18,2)3;/h4-8,11-12,18-20H,9-10,13-15H2,1-3H3;1H/q+1;/p-1/t18-,19+,20?;
InChIKeyWFYAISOAZNWVBA-IIPFOPBBSA-M
XLogP1.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 51.97
H-Bond Donors ≤ 50
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 [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(3-methylthiophen-2-yl)methyl]-N-phenylcarbamate bromide?
The IUPAC name of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(3-methylthiophen-2-yl)methyl]-N-phenylcarbamate bromide (CID 11626846) is [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(3-methylthiophen-2-yl)methyl]-N-phenylcarbamate bromide.
What is the SMILES notation for [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(3-methylthiophen-2-yl)methyl]-N-phenylcarbamate bromide?
The canonical SMILES for [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(3-methylthiophen-2-yl)methyl]-N-phenylcarbamate bromide is Cc1ccsc1CN(C(=O)OC1C[C@H]2CC[C@@H](C1)[N+]2(C)C)c1ccccc1.[Br-].
What is the InChIKey of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(3-methylthiophen-2-yl)methyl]-N-phenylcarbamate bromide?
The InChIKey is WFYAISOAZNWVBA-IIPFOPBBSA-M. The full InChI is InChI=1S/C22H29N2O2S.BrH/c1-16-11-12-27-21(16)15-23(17-7-5-4-6-8-17)22(25)26-20-13-18-9-10-19(14-20)24(18,2)3;/h4-8,11-12,18-20H,9-10,13-15H2,1-3H3;1H/q+1;/p-1/t18-,19+,20?;.
What are the key properties of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(3-methylthiophen-2-yl)methyl]-N-phenylcarbamate bromide?
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(3-methylthiophen-2-yl)methyl]-N-phenylcarbamate bromide has a molecular weight of 465.46 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(3-methylthiophen-2-yl)methyl]-N-phenylcarbamate bromide is sourced from PubChem (CID 11626846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).