diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;(1-hex-5-enyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol;dibromide

C54H63Br2F3N2O2 — CID 162224653

IUPACdiphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;(1-hex-5-enyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol;dibromide
SMILESC=CCCCC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2.OC(c1ccccc1)(c1ccccc1)C12CC[N+](Cc3ccc(C(F)(F)F)cc3)(CC1)CC2.[Br-].[Br-]
InChIInChI=1S/C28H29F3NO.C26H34NO.2BrH/c29-28(30,31)25-13-11-22(12-14-25)21-32-18-15-26(16-19-32,17-20-32)27(33,23-7-3-1-4-8-23)24-9-5-2-6-10-24;1-2-3-4-11-19-27-20-16-25(17-21-27,18-22-27)26(28,23-12-7-5-8-13-23)24-14-9-6-10-15-24;;/h1-14,33H,15-21H2;2,5-10,12-15,28H,1,3-4,11,16-22H2;2*1H/q2*+1;;/p-2
InChIKeyWZOXVDQFUGFZJC-UHFFFAOYSA-L
MW988.91 g/mol
LogP5.43
Rot. Bonds13

About diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;(1-hex-5-enyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol;dibromide

diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;(1-hex-5-enyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol;dibromide (PubChem CID 162224653) has the molecular formula C54H63Br2F3N2O2 and a molecular weight of 988.91 g/mol. Its IUPAC name is diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;(1-hex-5-enyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol;dibromide.

Molecular Properties

Compound Namediphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;(1-hex-5-enyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol;dibromide
PubChem CID162224653
Molecular FormulaC54H63Br2F3N2O2
Molecular Weight988.91 g/mol
Exact Mass986.32
IUPAC Namediphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;(1-hex-5-enyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol;dibromide
SMILESC=CCCCC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2.OC(c1ccccc1)(c1ccccc1)C12CC[N+](Cc3ccc(C(F)(F)F)cc3)(CC1)CC2.[Br-].[Br-]
InChIInChI=1S/C28H29F3NO.C26H34NO.2BrH/c29-28(30,31)25-13-11-22(12-14-25)21-32-18-15-26(16-19-32,17-20-32)27(33,23-7-3-1-4-8-23)24-9-5-2-6-10-24;1-2-3-4-11-19-27-20-16-25(17-21-27,18-22-27)26(28,23-12-7-5-8-13-23)24-14-9-6-10-15-24;;/h1-14,33H,15-21H2;2,5-10,12-15,28H,1,3-4,11,16-22H2;2*1H/q2*+1;;/p-2
InChIKeyWZOXVDQFUGFZJC-UHFFFAOYSA-L
XLogP5.43
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.91
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;(1-hex-5-enyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol;dibromide?
The IUPAC name of diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;(1-hex-5-enyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol;dibromide (CID 162224653) is diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;(1-hex-5-enyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol;dibromide.
What is the SMILES notation for diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;(1-hex-5-enyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol;dibromide?
The canonical SMILES for diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;(1-hex-5-enyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol;dibromide is C=CCCCC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2.OC(c1ccccc1)(c1ccccc1)C12CC[N+](Cc3ccc(C(F)(F)F)cc3)(CC1)CC2.[Br-].[Br-].
What is the InChIKey of diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;(1-hex-5-enyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol;dibromide?
The InChIKey is WZOXVDQFUGFZJC-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H29F3NO.C26H34NO.2BrH/c29-28(30,31)25-13-11-22(12-14-25)21-32-18-15-26(16-19-32,17-20-32)27(33,23-7-3-1-4-8-23)24-9-5-2-6-10-24;1-2-3-4-11-19-27-20-16-25(17-21-27,18-22-27)26(28,23-12-7-5-8-13-23)24-14-9-6-10-15-24;;/h1-14,33H,15-21H2;2,5-10,12-15,28H,1,3-4,11,16-22H2;2*1H/q2*+1;;/p-2.
What are the key properties of diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;(1-hex-5-enyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol;dibromide?
diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;(1-hex-5-enyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol;dibromide has a molecular weight of 988.91 g/mol, XLogP of 5.43, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;(1-hex-5-enyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol;dibromide is sourced from PubChem (CID 162224653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).