(1-butyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide

C24H32BrNO — CID 11539228

IUPAC(1-butyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide
SMILESCCCC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2.[Br-]
InChIInChI=1S/C24H32NO.BrH/c1-2-3-17-25-18-14-23(15-19-25,16-20-25)24(26,21-10-6-4-7-11-21)22-12-8-5-9-13-22;/h4-13,26H,2-3,14-20H2,1H3;1H/q+1;/p-1
InChIKeyBZPVZPVBVAGSJZ-UHFFFAOYSA-M
MW430.43 g/mol
LogP1.73
Rot. Bonds6

About (1-butyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide

(1-butyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide (PubChem CID 11539228) has the molecular formula C24H32BrNO and a molecular weight of 430.43 g/mol. Its IUPAC name is (1-butyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide.

Molecular Properties

Compound Name(1-butyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide
PubChem CID11539228
Molecular FormulaC24H32BrNO
Molecular Weight430.43 g/mol
Exact Mass429.17
IUPAC Name(1-butyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide
SMILESCCCC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2.[Br-]
InChIInChI=1S/C24H32NO.BrH/c1-2-3-17-25-18-14-23(15-19-25,16-20-25)24(26,21-10-6-4-7-11-21)22-12-8-5-9-13-22;/h4-13,26H,2-3,14-20H2,1H3;1H/q+1;/p-1
InChIKeyBZPVZPVBVAGSJZ-UHFFFAOYSA-M
XLogP1.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 51.73
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-butyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide?
The IUPAC name of (1-butyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide (CID 11539228) is (1-butyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide.
What is the SMILES notation for (1-butyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide?
The canonical SMILES for (1-butyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide is CCCC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2.[Br-].
What is the InChIKey of (1-butyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide?
The InChIKey is BZPVZPVBVAGSJZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H32NO.BrH/c1-2-3-17-25-18-14-23(15-19-25,16-20-25)24(26,21-10-6-4-7-11-21)22-12-8-5-9-13-22;/h4-13,26H,2-3,14-20H2,1H3;1H/q+1;/p-1.
What are the key properties of (1-butyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide?
(1-butyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide has a molecular weight of 430.43 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide is sourced from PubChem (CID 11539228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).