3-benzhydrylidene-1-butyl-1-azoniabicyclo[2.2.2]octane bromide

C24H30BrN — CID 12004471

IUPAC3-benzhydrylidene-1-butyl-1-azoniabicyclo[2.2.2]octane bromide
SMILESCCCC[N+]12CCC(CC1)C(=C(c1ccccc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C24H30N.BrH/c1-2-3-16-25-17-14-20(15-18-25)23(19-25)24(21-10-6-4-7-11-21)22-12-8-5-9-13-22;/h4-13,20H,2-3,14-19H2,1H3;1H/q+1;/p-1
InChIKeyQITYIVVJVYKPTH-UHFFFAOYSA-M
MW412.41 g/mol
LogP2.53
Rot. Bonds5

About 3-benzhydrylidene-1-butyl-1-azoniabicyclo[2.2.2]octane bromide

3-benzhydrylidene-1-butyl-1-azoniabicyclo[2.2.2]octane bromide (PubChem CID 12004471) has the molecular formula C24H30BrN and a molecular weight of 412.41 g/mol. Its IUPAC name is 3-benzhydrylidene-1-butyl-1-azoniabicyclo[2.2.2]octane bromide.

Molecular Properties

Compound Name3-benzhydrylidene-1-butyl-1-azoniabicyclo[2.2.2]octane bromide
PubChem CID12004471
Molecular FormulaC24H30BrN
Molecular Weight412.41 g/mol
Exact Mass411.16
IUPAC Name3-benzhydrylidene-1-butyl-1-azoniabicyclo[2.2.2]octane bromide
SMILESCCCC[N+]12CCC(CC1)C(=C(c1ccccc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C24H30N.BrH/c1-2-3-16-25-17-14-20(15-18-25)23(19-25)24(21-10-6-4-7-11-21)22-12-8-5-9-13-22;/h4-13,20H,2-3,14-19H2,1H3;1H/q+1;/p-1
InChIKeyQITYIVVJVYKPTH-UHFFFAOYSA-M
XLogP2.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1-dodecyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride
CID 146077710
1-butyl-1-azoniabicyclo[2.2.2]octan-3-ol iodide
CID 163329900
(1-hexyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide
CID 11597756
2-benzhydrylidenecyclobutan-1-ol
CID 46210193
4-benzyl-4-butylmorpholin-4-ium bromide
CID 13198103
2-pentyloxetane;phenol
CID 67793049
(2S)-2-amino-1-phenylhexan-1-one
CID 139626010
hexane;1-phenylethanone
CID 160797049
butyl benzenecarbodithioate
CID 578502
(111C)butyl benzoate
CID 11994383
8-phenyltetradec-7-en-7-ylbenzene
CID 141438246
[(E)-hept-2-en-3-yl]benzene
CID 14568345

Frequently Asked Questions

What is the IUPAC name of 3-benzhydrylidene-1-butyl-1-azoniabicyclo[2.2.2]octane bromide?
The IUPAC name of 3-benzhydrylidene-1-butyl-1-azoniabicyclo[2.2.2]octane bromide (CID 12004471) is 3-benzhydrylidene-1-butyl-1-azoniabicyclo[2.2.2]octane bromide.
What is the SMILES notation for 3-benzhydrylidene-1-butyl-1-azoniabicyclo[2.2.2]octane bromide?
The canonical SMILES for 3-benzhydrylidene-1-butyl-1-azoniabicyclo[2.2.2]octane bromide is CCCC[N+]12CCC(CC1)C(=C(c1ccccc1)c1ccccc1)C2.[Br-].
What is the InChIKey of 3-benzhydrylidene-1-butyl-1-azoniabicyclo[2.2.2]octane bromide?
The InChIKey is QITYIVVJVYKPTH-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H30N.BrH/c1-2-3-16-25-17-14-20(15-18-25)23(19-25)24(21-10-6-4-7-11-21)22-12-8-5-9-13-22;/h4-13,20H,2-3,14-19H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-benzhydrylidene-1-butyl-1-azoniabicyclo[2.2.2]octane bromide?
3-benzhydrylidene-1-butyl-1-azoniabicyclo[2.2.2]octane bromide has a molecular weight of 412.41 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydrylidene-1-butyl-1-azoniabicyclo[2.2.2]octane bromide is sourced from PubChem (CID 12004471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).