[1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide

C31H39BrN2O3 — CID 67310760

IUPAC[1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
SMILESN#Cc1ccc(OCCC[N+]23CCC(CC2)C(OC(=O)C2(c4ccccc4)CCCCCC2)C3)cc1.[Br-]
InChIInChI=1S/C31H39N2O3.BrH/c32-23-25-11-13-28(14-12-25)35-22-8-19-33-20-15-26(16-21-33)29(24-33)36-30(34)31(17-6-1-2-7-18-31)27-9-4-3-5-10-27;/h3-5,9-14,26,29H,1-2,6-8,15-22,24H2;1H/q+1;/p-1
InChIKeyCCOJOGIDLVWRJG-UHFFFAOYSA-M
MW567.57 g/mol
LogP2.78
Rot. Bonds8

About [1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide

[1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide (PubChem CID 67310760) has the molecular formula C31H39BrN2O3 and a molecular weight of 567.57 g/mol. Its IUPAC name is [1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide.

Molecular Properties

Compound Name[1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
PubChem CID67310760
Molecular FormulaC31H39BrN2O3
Molecular Weight567.57 g/mol
Exact Mass566.21
IUPAC Name[1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
SMILESN#Cc1ccc(OCCC[N+]23CCC(CC2)C(OC(=O)C2(c4ccccc4)CCCCCC2)C3)cc1.[Br-]
InChIInChI=1S/C31H39N2O3.BrH/c32-23-25-11-13-28(14-12-25)35-22-8-19-33-20-15-26(16-21-33)29(24-33)36-30(34)31(17-6-1-2-7-18-31)27-9-4-3-5-10-27;/h3-5,9-14,26,29H,1-2,6-8,15-22,24H2;1H/q+1;/p-1
InChIKeyCCOJOGIDLVWRJG-UHFFFAOYSA-M
XLogP2.78
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.57
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-[2-[(4-cyanophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
CID 67027752
[(3R)-1-(4-oxo-4-pyridin-2-ylbutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
CID 157166479
[(3R)-1-[2-(2-phenylethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
CID 53311181
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate
CID 72545285
[(3R)-1-[3-(3-methylphenyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
CID 162025016
[1-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
CID 75092268
[(3R)-1-[2-(pyrazine-2-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
CID 67310398
[(3R)-1-[2-(N-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
CID 58348378
[(3R)-1-[2-oxo-2-(3-phenylpropylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
CID 24991097
[(3R)-1-[2-(2-methylanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
CID 87351401
[1-[2-(1,3-oxazol-2-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide
CID 87242824
[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] phosphanyl carbonate
CID 66827995

Frequently Asked Questions

What is the IUPAC name of [1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide?
The IUPAC name of [1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide (CID 67310760) is [1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide.
What is the SMILES notation for [1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide?
The canonical SMILES for [1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide is N#Cc1ccc(OCCC[N+]23CCC(CC2)C(OC(=O)C2(c4ccccc4)CCCCCC2)C3)cc1.[Br-].
What is the InChIKey of [1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide?
The InChIKey is CCOJOGIDLVWRJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H39N2O3.BrH/c32-23-25-11-13-28(14-12-25)35-22-8-19-33-20-15-26(16-21-33)29(24-33)36-30(34)31(17-6-1-2-7-18-31)27-9-4-3-5-10-27;/h3-5,9-14,26,29H,1-2,6-8,15-22,24H2;1H/q+1;/p-1.
What are the key properties of [1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide?
[1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide has a molecular weight of 567.57 g/mol, XLogP of 2.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(4-cyanophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate bromide is sourced from PubChem (CID 67310760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).