[(3S)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl]-diphenylmethanol

C22H28NO+ — CID 1386014

IUPAC[(3S)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl]-diphenylmethanol
SMILESCC[N+]12CCC(CC1)[C@H](C(O)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C22H28NO/c1-2-23-15-13-18(14-16-23)21(17-23)22(24,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,18,21,24H,2,13-17H2,1H3/q+1/t18?,21-,23?/m1/s1
InChIKeyNYMHJCJSIZQLDE-JRSYVHTFSA-N
MW322.47 g/mol
LogP3.80
Rot. Bonds4

About [(3S)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl]-diphenylmethanol

[(3S)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl]-diphenylmethanol (PubChem CID 1386014) has the molecular formula C22H28NO+ and a molecular weight of 322.47 g/mol. Its IUPAC name is [(3S)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl]-diphenylmethanol.

Molecular Properties

Compound Name[(3S)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl]-diphenylmethanol
PubChem CID1386014
Molecular FormulaC22H28NO+
Molecular Weight322.47 g/mol
Exact Mass322.22
IUPAC Name[(3S)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl]-diphenylmethanol
SMILESCC[N+]12CCC(CC1)[C@H](C(O)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C22H28NO/c1-2-23-15-13-18(14-16-23)21(17-23)22(24,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,18,21,24H,2,13-17H2,1H3/q+1/t18?,21-,23?/m1/s1
InChIKeyNYMHJCJSIZQLDE-JRSYVHTFSA-N
XLogP3.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl]-diphenylmethanol?
The IUPAC name of [(3S)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl]-diphenylmethanol (CID 1386014) is [(3S)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl]-diphenylmethanol.
What is the SMILES notation for [(3S)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl]-diphenylmethanol?
The canonical SMILES for [(3S)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl]-diphenylmethanol is CC[N+]12CCC(CC1)[C@H](C(O)(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of [(3S)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl]-diphenylmethanol?
The InChIKey is NYMHJCJSIZQLDE-JRSYVHTFSA-N. The full InChI is InChI=1S/C22H28NO/c1-2-23-15-13-18(14-16-23)21(17-23)22(24,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,18,21,24H,2,13-17H2,1H3/q+1/t18?,21-,23?/m1/s1.
What are the key properties of [(3S)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl]-diphenylmethanol?
[(3S)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl]-diphenylmethanol has a molecular weight of 322.47 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl]-diphenylmethanol is sourced from PubChem (CID 1386014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).