(1-hex-5-enyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide

C26H34BrNO — CID 11626675

IUPAC(1-hex-5-enyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide
SMILESC=CCCCC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2.[Br-]
InChIInChI=1S/C26H34NO.BrH/c1-2-3-4-11-19-27-20-16-25(17-21-27,18-22-27)26(28,23-12-7-5-8-13-23)24-14-9-6-10-15-24;/h2,5-10,12-15,28H,1,3-4,11,16-22H2;1H/q+1;/p-1
InChIKeyIZNZZAPGEQCNJX-UHFFFAOYSA-M
MW456.47 g/mol
LogP2.28
Rot. Bonds8

About (1-hex-5-enyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide

(1-hex-5-enyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide (PubChem CID 11626675) has the molecular formula C26H34BrNO and a molecular weight of 456.47 g/mol. Its IUPAC name is (1-hex-5-enyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide.

Molecular Properties

Compound Name(1-hex-5-enyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide
PubChem CID11626675
Molecular FormulaC26H34BrNO
Molecular Weight456.47 g/mol
Exact Mass455.18
IUPAC Name(1-hex-5-enyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide
SMILESC=CCCCC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2.[Br-]
InChIInChI=1S/C26H34NO.BrH/c1-2-3-4-11-19-27-20-16-25(17-21-27,18-22-27)26(28,23-12-7-5-8-13-23)24-14-9-6-10-15-24;/h2,5-10,12-15,28H,1,3-4,11,16-22H2;1H/q+1;/p-1
InChIKeyIZNZZAPGEQCNJX-UHFFFAOYSA-M
XLogP2.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-hex-5-enyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide?
The IUPAC name of (1-hex-5-enyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide (CID 11626675) is (1-hex-5-enyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide.
What is the SMILES notation for (1-hex-5-enyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide?
The canonical SMILES for (1-hex-5-enyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide is C=CCCCC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2.[Br-].
What is the InChIKey of (1-hex-5-enyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide?
The InChIKey is IZNZZAPGEQCNJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H34NO.BrH/c1-2-3-4-11-19-27-20-16-25(17-21-27,18-22-27)26(28,23-12-7-5-8-13-23)24-14-9-6-10-15-24;/h2,5-10,12-15,28H,1,3-4,11,16-22H2;1H/q+1;/p-1.
What are the key properties of (1-hex-5-enyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide?
(1-hex-5-enyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide has a molecular weight of 456.47 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hex-5-enyl-1-azoniabicyclo[2.2.2]octan-4-yl)-diphenylmethanol bromide is sourced from PubChem (CID 11626675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).