(1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride

C27H30ClNO — CID 44657133

IUPAC(1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride
SMILESOC(c1ccccc1)(c1ccccc1)C1C[N+]2(Cc3ccccc3)CCC1CC2.[Cl-]
InChIInChI=1S/C27H30NO.ClH/c29-27(24-12-6-2-7-13-24,25-14-8-3-9-15-25)26-21-28(18-16-23(26)17-19-28)20-22-10-4-1-5-11-22;/h1-15,23,26,29H,16-21H2;1H/q+1;/p-1
InChIKeyJWLIWDIXEWBSLP-UHFFFAOYSA-M
MW420.00 g/mol
LogP1.98
Rot. Bonds5

About (1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride

(1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride (PubChem CID 44657133) has the molecular formula C27H30ClNO and a molecular weight of 420.00 g/mol. Its IUPAC name is (1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride.

Molecular Properties

Compound Name(1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride
PubChem CID44657133
Molecular FormulaC27H30ClNO
Molecular Weight420.00 g/mol
Exact Mass419.20
IUPAC Name(1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride
SMILESOC(c1ccccc1)(c1ccccc1)C1C[N+]2(Cc3ccccc3)CCC1CC2.[Cl-]
InChIInChI=1S/C27H30NO.ClH/c29-27(24-12-6-2-7-13-24,25-14-8-3-9-15-25)26-21-28(18-16-23(26)17-19-28)20-22-10-4-1-5-11-22;/h1-15,23,26,29H,16-21H2;1H/q+1;/p-1
InChIKeyJWLIWDIXEWBSLP-UHFFFAOYSA-M
XLogP1.98
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.00
LogP ≤ 51.98
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-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride?
The IUPAC name of (1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride (CID 44657133) is (1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride.
What is the SMILES notation for (1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride?
The canonical SMILES for (1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride is OC(c1ccccc1)(c1ccccc1)C1C[N+]2(Cc3ccccc3)CCC1CC2.[Cl-].
What is the InChIKey of (1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride?
The InChIKey is JWLIWDIXEWBSLP-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H30NO.ClH/c29-27(24-12-6-2-7-13-24,25-14-8-3-9-15-25)26-21-28(18-16-23(26)17-19-28)20-22-10-4-1-5-11-22;/h1-15,23,26,29H,16-21H2;1H/q+1;/p-1.
What are the key properties of (1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride?
(1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride has a molecular weight of 420.00 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride is sourced from PubChem (CID 44657133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).