[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-bis(3,4-dimethylphenyl)methanol

C24H32NO+ — CID 1387985

IUPAC[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-bis(3,4-dimethylphenyl)methanol
SMILESCc1ccc(C(O)(c2ccc(C)c(C)c2)[C@H]2C[NH+]3CCC2CC3)cc1C
InChIInChI=1S/C24H31NO/c1-16-5-7-21(13-18(16)3)24(26,22-8-6-17(2)19(4)14-22)23-15-25-11-9-20(23)10-12-25/h5-8,13-14,20,23,26H,9-12,15H2,1-4H3/p+1/t23-/m0/s1
InChIKeyAIEOARPRTKSOKM-QHCPKHFHSA-O
MW350.53 g/mol
LogP3.08
Rot. Bonds3

About [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-bis(3,4-dimethylphenyl)methanol

[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-bis(3,4-dimethylphenyl)methanol (PubChem CID 1387985) has the molecular formula C24H32NO+ and a molecular weight of 350.53 g/mol. Its IUPAC name is [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-bis(3,4-dimethylphenyl)methanol.

Molecular Properties

Compound Name[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-bis(3,4-dimethylphenyl)methanol
PubChem CID1387985
Molecular FormulaC24H32NO+
Molecular Weight350.53 g/mol
Exact Mass350.25
IUPAC Name[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-bis(3,4-dimethylphenyl)methanol
SMILESCc1ccc(C(O)(c2ccc(C)c(C)c2)[C@H]2C[NH+]3CCC2CC3)cc1C
InChIInChI=1S/C24H31NO/c1-16-5-7-21(13-18(16)3)24(26,22-8-6-17(2)19(4)14-22)23-15-25-11-9-20(23)10-12-25/h5-8,13-14,20,23,26H,9-12,15H2,1-4H3/p+1/t23-/m0/s1
InChIKeyAIEOARPRTKSOKM-QHCPKHFHSA-O
XLogP3.08
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-bis(3,4-dimethylphenyl)methanol?
The IUPAC name of [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-bis(3,4-dimethylphenyl)methanol (CID 1387985) is [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-bis(3,4-dimethylphenyl)methanol.
What is the SMILES notation for [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-bis(3,4-dimethylphenyl)methanol?
The canonical SMILES for [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-bis(3,4-dimethylphenyl)methanol is Cc1ccc(C(O)(c2ccc(C)c(C)c2)[C@H]2C[NH+]3CCC2CC3)cc1C.
What is the InChIKey of [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-bis(3,4-dimethylphenyl)methanol?
The InChIKey is AIEOARPRTKSOKM-QHCPKHFHSA-O. The full InChI is InChI=1S/C24H31NO/c1-16-5-7-21(13-18(16)3)24(26,22-8-6-17(2)19(4)14-22)23-15-25-11-9-20(23)10-12-25/h5-8,13-14,20,23,26H,9-12,15H2,1-4H3/p+1/t23-/m0/s1.
What are the key properties of [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-bis(3,4-dimethylphenyl)methanol?
[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-bis(3,4-dimethylphenyl)methanol has a molecular weight of 350.53 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl]-bis(3,4-dimethylphenyl)methanol is sourced from PubChem (CID 1387985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).