[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate bromide

C21H27BrN2O2S — CID 11583261

IUPAC[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate bromide
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)N(Cc1ccsc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C21H27N2O2S.BrH/c1-23(2)18-8-9-19(23)13-20(12-18)25-21(24)22(14-16-10-11-26-15-16)17-6-4-3-5-7-17;/h3-7,10-11,15,18-20H,8-9,12-14H2,1-2H3;1H/q+1;/p-1/t18-,19+,20?;
InChIKeyFEKGKRQIFNAJIN-IIPFOPBBSA-M
MW451.43 g/mol
LogP1.67
Rot. Bonds4

About [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate bromide

[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate bromide (PubChem CID 11583261) 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-phenyl-N-(thiophen-3-ylmethyl)carbamate bromide.

Molecular Properties

Compound Name[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate bromide
PubChem CID11583261
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-phenyl-N-(thiophen-3-ylmethyl)carbamate bromide
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)N(Cc1ccsc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C21H27N2O2S.BrH/c1-23(2)18-8-9-19(23)13-20(12-18)25-21(24)22(14-16-10-11-26-15-16)17-6-4-3-5-7-17;/h3-7,10-11,15,18-20H,8-9,12-14H2,1-2H3;1H/q+1;/p-1/t18-,19+,20?;
InChIKeyFEKGKRQIFNAJIN-IIPFOPBBSA-M
XLogP1.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 51.67
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 [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate bromide?
The IUPAC name of [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate bromide (CID 11583261) is [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate bromide.
What is the SMILES notation for [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate bromide?
The canonical SMILES for [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate bromide is C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)N(Cc1ccsc1)c1ccccc1)C2.[Br-].
What is the InChIKey of [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate bromide?
The InChIKey is FEKGKRQIFNAJIN-IIPFOPBBSA-M. The full InChI is InChI=1S/C21H27N2O2S.BrH/c1-23(2)18-8-9-19(23)13-20(12-18)25-21(24)22(14-16-10-11-26-15-16)17-6-4-3-5-7-17;/h3-7,10-11,15,18-20H,8-9,12-14H2,1-2H3;1H/q+1;/p-1/t18-,19+,20?;.
What are the key properties of [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate bromide?
[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate bromide has a molecular weight of 451.43 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 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-phenyl-N-(thiophen-3-ylmethyl)carbamate bromide is sourced from PubChem (CID 11583261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).