[1-[3-(3-chlorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-dithiophen-2-ylmethanol;dibromide

C54H63Br2ClN2O4S2 — CID 160643184

IUPAC[1-[3-(3-chlorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-dithiophen-2-ylmethanol;dibromide
SMILESOC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCOc3cccc(Cl)c3)(CC1)CC2.OC(c1cccs1)(c1cccs1)C12CC[N+](CCCOc3ccccc3)(CC1)CC2.[Br-].[Br-]
InChIInChI=1S/C29H33ClNO2.C25H30NO2S2.2BrH/c30-26-13-7-14-27(23-26)33-22-8-18-31-19-15-28(16-20-31,17-21-31)29(32,24-9-3-1-4-10-24)25-11-5-2-6-12-25;27-25(22-9-4-19-29-22,23-10-5-20-30-23)24-11-15-26(16-12-24,17-13-24)14-6-18-28-21-7-2-1-3-8-21;;/h1-7,9-14,23,32H,8,15-22H2;1-5,7-10,19-20,27H,6,11-18H2;2*1H/q2*+1;;/p-2
InChIKeyRJLIRMHWIWFIJA-UHFFFAOYSA-L
MW1063.50 g/mol
LogP5.57
Rot. Bonds16

About [1-[3-(3-chlorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-dithiophen-2-ylmethanol;dibromide

[1-[3-(3-chlorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-dithiophen-2-ylmethanol;dibromide (PubChem CID 160643184) has the molecular formula C54H63Br2ClN2O4S2 and a molecular weight of 1063.50 g/mol. Its IUPAC name is [1-[3-(3-chlorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-dithiophen-2-ylmethanol;dibromide.

Molecular Properties

Compound Name[1-[3-(3-chlorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-dithiophen-2-ylmethanol;dibromide
PubChem CID160643184
Molecular FormulaC54H63Br2ClN2O4S2
Molecular Weight1063.50 g/mol
Exact Mass1060.23
IUPAC Name[1-[3-(3-chlorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-dithiophen-2-ylmethanol;dibromide
SMILESOC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCOc3cccc(Cl)c3)(CC1)CC2.OC(c1cccs1)(c1cccs1)C12CC[N+](CCCOc3ccccc3)(CC1)CC2.[Br-].[Br-]
InChIInChI=1S/C29H33ClNO2.C25H30NO2S2.2BrH/c30-26-13-7-14-27(23-26)33-22-8-18-31-19-15-28(16-20-31,17-21-31)29(32,24-9-3-1-4-10-24)25-11-5-2-6-12-25;27-25(22-9-4-19-29-22,23-10-5-20-30-23)24-11-15-26(16-12-24,17-13-24)14-6-18-28-21-7-2-1-3-8-21;;/h1-7,9-14,23,32H,8,15-22H2;1-5,7-10,19-20,27H,6,11-18H2;2*1H/q2*+1;;/p-2
InChIKeyRJLIRMHWIWFIJA-UHFFFAOYSA-L
XLogP5.57
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001063.50
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[3-(3-chlorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-dithiophen-2-ylmethanol;dibromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(3-chlorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-dithiophen-2-ylmethanol;dibromide?
The IUPAC name of [1-[3-(3-chlorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-dithiophen-2-ylmethanol;dibromide (CID 160643184) is [1-[3-(3-chlorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-dithiophen-2-ylmethanol;dibromide.
What is the SMILES notation for [1-[3-(3-chlorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-dithiophen-2-ylmethanol;dibromide?
The canonical SMILES for [1-[3-(3-chlorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-dithiophen-2-ylmethanol;dibromide is OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCOc3cccc(Cl)c3)(CC1)CC2.OC(c1cccs1)(c1cccs1)C12CC[N+](CCCOc3ccccc3)(CC1)CC2.[Br-].[Br-].
What is the InChIKey of [1-[3-(3-chlorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-dithiophen-2-ylmethanol;dibromide?
The InChIKey is RJLIRMHWIWFIJA-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H33ClNO2.C25H30NO2S2.2BrH/c30-26-13-7-14-27(23-26)33-22-8-18-31-19-15-28(16-20-31,17-21-31)29(32,24-9-3-1-4-10-24)25-11-5-2-6-12-25;27-25(22-9-4-19-29-22,23-10-5-20-30-23)24-11-15-26(16-12-24,17-13-24)14-6-18-28-21-7-2-1-3-8-21;;/h1-7,9-14,23,32H,8,15-22H2;1-5,7-10,19-20,27H,6,11-18H2;2*1H/q2*+1;;/p-2.
What are the key properties of [1-[3-(3-chlorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-dithiophen-2-ylmethanol;dibromide?
[1-[3-(3-chlorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-dithiophen-2-ylmethanol;dibromide has a molecular weight of 1063.50 g/mol, XLogP of 5.57, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(3-chlorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-dithiophen-2-ylmethanol;dibromide is sourced from PubChem (CID 160643184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).