[1-[2-[(2-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol

C30H36NO2+ — CID 42626092

IUPAC[1-[2-[(2-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol
SMILESCc1ccccc1COCC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2
InChIInChI=1S/C30H36NO2/c1-25-10-8-9-11-26(25)24-33-23-22-31-19-16-29(17-20-31,18-21-31)30(32,27-12-4-2-5-13-27)28-14-6-3-7-15-28/h2-15,32H,16-24H2,1H3/q+1
InChIKeyVAPZLALZVFFBOU-UHFFFAOYSA-N
MW442.62 g/mol
LogP5.45
Rot. Bonds8

About [1-[2-[(2-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol

[1-[2-[(2-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol (PubChem CID 42626092) has the molecular formula C30H36NO2+ and a molecular weight of 442.62 g/mol. Its IUPAC name is [1-[2-[(2-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol.

Molecular Properties

Compound Name[1-[2-[(2-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol
PubChem CID42626092
Molecular FormulaC30H36NO2+
Molecular Weight442.62 g/mol
Exact Mass442.27
IUPAC Name[1-[2-[(2-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol
SMILESCc1ccccc1COCC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2
InChIInChI=1S/C30H36NO2/c1-25-10-8-9-11-26(25)24-33-23-22-31-19-16-29(17-20-31,18-21-31)30(32,27-12-4-2-5-13-27)28-14-6-3-7-15-28/h2-15,32H,16-24H2,1H3/q+1
InChIKeyVAPZLALZVFFBOU-UHFFFAOYSA-N
XLogP5.45
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.62
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

phenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-(4-phenylphenyl)methanol
CID 142486876
[1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol
CID 11705920
[1-[(2-fluoro-3-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol
CID 11547780
2-[4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol
CID 11517307
[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
CID 11691949
(1-hexyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide
CID 11597756
2,2-diphenyl-2-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]acetonitrile
CID 42626013
dinaphthalen-2-yl-[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol
CID 11606880
2-bromo-2-chloro-5-[(2-methylphenyl)methoxy]pentanoic acid
CID 70458740
diphenyl-[1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol
CID 11519400
ethane;1-methyl-2-(propoxymethyl)benzene
CID 144908346
[1-[(4-bromophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;[1-[(4-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;dibromide
CID 158254718

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(2-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol?
The IUPAC name of [1-[2-[(2-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol (CID 42626092) is [1-[2-[(2-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol.
What is the SMILES notation for [1-[2-[(2-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol?
The canonical SMILES for [1-[2-[(2-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol is Cc1ccccc1COCC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2.
What is the InChIKey of [1-[2-[(2-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol?
The InChIKey is VAPZLALZVFFBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36NO2/c1-25-10-8-9-11-26(25)24-33-23-22-31-19-16-29(17-20-31,18-21-31)30(32,27-12-4-2-5-13-27)28-14-6-3-7-15-28/h2-15,32H,16-24H2,1H3/q+1.
What are the key properties of [1-[2-[(2-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol?
[1-[2-[(2-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol has a molecular weight of 442.62 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(2-methylphenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol is sourced from PubChem (CID 42626092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).