2-[(3R)-3-[hydroxy-bis(2-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol

C24H32NO2+ — CID 1394316

IUPAC2-[(3R)-3-[hydroxy-bis(2-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol
SMILESCc1ccccc1C(O)(c1ccccc1C)[C@H]1C[N+]2(CCO)CCC1CC2
InChIInChI=1S/C24H32NO2/c1-18-7-3-5-9-21(18)24(27,22-10-6-4-8-19(22)2)23-17-25(15-16-26)13-11-20(23)12-14-25/h3-10,20,23,26-27H,11-17H2,1-2H3/q+1/t20?,23-,25?/m0/s1
InChIKeySLCQLNSVRAOWMA-KOXWRSSLSA-N
MW366.53 g/mol
LogP3.39
Rot. Bonds5

About 2-[(3R)-3-[hydroxy-bis(2-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol

2-[(3R)-3-[hydroxy-bis(2-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol (PubChem CID 1394316) has the molecular formula C24H32NO2+ and a molecular weight of 366.53 g/mol. Its IUPAC name is 2-[(3R)-3-[hydroxy-bis(2-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol.

Molecular Properties

Compound Name2-[(3R)-3-[hydroxy-bis(2-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol
PubChem CID1394316
Molecular FormulaC24H32NO2+
Molecular Weight366.53 g/mol
Exact Mass366.24
IUPAC Name2-[(3R)-3-[hydroxy-bis(2-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol
SMILESCc1ccccc1C(O)(c1ccccc1C)[C@H]1C[N+]2(CCO)CCC1CC2
InChIInChI=1S/C24H32NO2/c1-18-7-3-5-9-21(18)24(27,22-10-6-4-8-19(22)2)23-17-25(15-16-26)13-11-20(23)12-14-25/h3-10,20,23,26-27H,11-17H2,1-2H3/q+1/t20?,23-,25?/m0/s1
InChIKeySLCQLNSVRAOWMA-KOXWRSSLSA-N
XLogP3.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(3R)-3-[hydroxy-bis(2-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol with MolForge

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Related Compounds

2-[3-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol chloride
CID 17387164
[(3S)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl]-diphenylmethanol
CID 1386014
(1-dodecyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride
CID 146077710
1-azabicyclo[2.2.2]octan-3-yl-bis(2-methylphenyl)methanol;hydrochloride
CID 50853316
(1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride
CID 44657133
2-[4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol
CID 11517307
[(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9,10-dihydroanthracene-9-carboxylate
CID 11201949
(1S)-1-cyclopropyl-1-(2-methylphenyl)ethanol
CID 93311996
1-(4-bromophenyl)-2-[3-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanone bromide
CID 16681979
2-cyclopentyl-2-hydroxy-N-[(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2-thiophen-2-ylacetamide bromide
CID 11753939
(1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone bromide
CID 17368352
1-(2-methylphenyl)-1-pyrrolidin-3-ylethanol
CID 105457980

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[hydroxy-bis(2-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol?
The IUPAC name of 2-[(3R)-3-[hydroxy-bis(2-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol (CID 1394316) is 2-[(3R)-3-[hydroxy-bis(2-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol.
What is the SMILES notation for 2-[(3R)-3-[hydroxy-bis(2-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol?
The canonical SMILES for 2-[(3R)-3-[hydroxy-bis(2-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol is Cc1ccccc1C(O)(c1ccccc1C)[C@H]1C[N+]2(CCO)CCC1CC2.
What is the InChIKey of 2-[(3R)-3-[hydroxy-bis(2-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol?
The InChIKey is SLCQLNSVRAOWMA-KOXWRSSLSA-N. The full InChI is InChI=1S/C24H32NO2/c1-18-7-3-5-9-21(18)24(27,22-10-6-4-8-19(22)2)23-17-25(15-16-26)13-11-20(23)12-14-25/h3-10,20,23,26-27H,11-17H2,1-2H3/q+1/t20?,23-,25?/m0/s1.
What are the key properties of 2-[(3R)-3-[hydroxy-bis(2-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol?
2-[(3R)-3-[hydroxy-bis(2-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol has a molecular weight of 366.53 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[hydroxy-bis(2-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol is sourced from PubChem (CID 1394316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).