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

C22H28BrNO — CID 16681786

IUPAC(1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol bromide
SMILESCC[N+]12CCC(CC1)C(C(O)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C22H28NO.BrH/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;1H/q+1;/p-1
InChIKeyJNWVVKKIDLUTQR-UHFFFAOYSA-M
MW402.38 g/mol
LogP0.80
Rot. Bonds4

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

(1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol bromide (PubChem CID 16681786) has the molecular formula C22H28BrNO and a molecular weight of 402.38 g/mol. Its IUPAC name is (1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol bromide.

Molecular Properties

Compound Name(1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol bromide
PubChem CID16681786
Molecular FormulaC22H28BrNO
Molecular Weight402.38 g/mol
Exact Mass401.14
IUPAC Name(1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol bromide
SMILESCC[N+]12CCC(CC1)C(C(O)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C22H28NO.BrH/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;1H/q+1;/p-1
InChIKeyJNWVVKKIDLUTQR-UHFFFAOYSA-M
XLogP0.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 50.80
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 (1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol bromide?
The IUPAC name of (1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol bromide (CID 16681786) is (1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol bromide.
What is the SMILES notation for (1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol bromide?
The canonical SMILES for (1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol bromide is CC[N+]12CCC(CC1)C(C(O)(c1ccccc1)c1ccccc1)C2.[Br-].
What is the InChIKey of (1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol bromide?
The InChIKey is JNWVVKKIDLUTQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28NO.BrH/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;1H/q+1;/p-1.
What are the key properties of (1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol bromide?
(1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol bromide has a molecular weight of 402.38 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol bromide is sourced from PubChem (CID 16681786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).