(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-cyclohexyl-N-[(2-fluorophenyl)methyl]carbamate bromide

C23H34BrFN2O2 — CID 69446516

IUPAC(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-cyclohexyl-N-[(2-fluorophenyl)methyl]carbamate bromide
SMILESC[N+]1(C)C2CCC1CC(OC(=O)N(Cc1ccccc1F)C1CCCCC1)C2.[Br-]
InChIInChI=1S/C23H34FN2O2.BrH/c1-26(2)19-12-13-20(26)15-21(14-19)28-23(27)25(18-9-4-3-5-10-18)16-17-8-6-7-11-22(17)24;/h6-8,11,18-21H,3-5,9-10,12-16H2,1-2H3;1H/q+1;/p-1
InChIKeyYFMKXVWYQNCVLF-UHFFFAOYSA-M
MW469.44 g/mol
LogP1.87
Rot. Bonds4

About (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-cyclohexyl-N-[(2-fluorophenyl)methyl]carbamate bromide

(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-cyclohexyl-N-[(2-fluorophenyl)methyl]carbamate bromide (PubChem CID 69446516) has the molecular formula C23H34BrFN2O2 and a molecular weight of 469.44 g/mol. Its IUPAC name is (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-cyclohexyl-N-[(2-fluorophenyl)methyl]carbamate bromide.

Molecular Properties

Compound Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-cyclohexyl-N-[(2-fluorophenyl)methyl]carbamate bromide
PubChem CID69446516
Molecular FormulaC23H34BrFN2O2
Molecular Weight469.44 g/mol
Exact Mass468.18
IUPAC Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-cyclohexyl-N-[(2-fluorophenyl)methyl]carbamate bromide
SMILESC[N+]1(C)C2CCC1CC(OC(=O)N(Cc1ccccc1F)C1CCCCC1)C2.[Br-]
InChIInChI=1S/C23H34FN2O2.BrH/c1-26(2)19-12-13-20(26)15-21(14-19)28-23(27)25(18-9-4-3-5-10-18)16-17-8-6-7-11-22(17)24;/h6-8,11,18-21H,3-5,9-10,12-16H2,1-2H3;1H/q+1;/p-1
InChIKeyYFMKXVWYQNCVLF-UHFFFAOYSA-M
XLogP1.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-cyclohexyl-N-[(2-fluorophenyl)methyl]carbamate bromide?
The IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-cyclohexyl-N-[(2-fluorophenyl)methyl]carbamate bromide (CID 69446516) is (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-cyclohexyl-N-[(2-fluorophenyl)methyl]carbamate bromide.
What is the SMILES notation for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-cyclohexyl-N-[(2-fluorophenyl)methyl]carbamate bromide?
The canonical SMILES for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-cyclohexyl-N-[(2-fluorophenyl)methyl]carbamate bromide is C[N+]1(C)C2CCC1CC(OC(=O)N(Cc1ccccc1F)C1CCCCC1)C2.[Br-].
What is the InChIKey of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-cyclohexyl-N-[(2-fluorophenyl)methyl]carbamate bromide?
The InChIKey is YFMKXVWYQNCVLF-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H34FN2O2.BrH/c1-26(2)19-12-13-20(26)15-21(14-19)28-23(27)25(18-9-4-3-5-10-18)16-17-8-6-7-11-22(17)24;/h6-8,11,18-21H,3-5,9-10,12-16H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-cyclohexyl-N-[(2-fluorophenyl)methyl]carbamate bromide?
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-cyclohexyl-N-[(2-fluorophenyl)methyl]carbamate bromide has a molecular weight of 469.44 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-cyclohexyl-N-[(2-fluorophenyl)methyl]carbamate bromide is sourced from PubChem (CID 69446516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).