bis(3-chlorophenyl)-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)methanol iodide

C21H24Cl2INO — CID 16682063

IUPACbis(3-chlorophenyl)-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)methanol iodide
SMILESC[N+]12CCC(CC1)C(C(O)(c1cccc(Cl)c1)c1cccc(Cl)c1)C2.[I-]
InChIInChI=1S/C21H24Cl2NO.HI/c1-24-10-8-15(9-11-24)20(14-24)21(25,16-4-2-6-18(22)12-16)17-5-3-7-19(23)13-17;/h2-7,12-13,15,20,25H,8-11,14H2,1H3;1H/q+1;/p-1
InChIKeyXTWHOFAEGZFUSX-UHFFFAOYSA-M
MW504.24 g/mol
LogP1.72
Rot. Bonds3

About bis(3-chlorophenyl)-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)methanol iodide

bis(3-chlorophenyl)-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)methanol iodide (PubChem CID 16682063) has the molecular formula C21H24Cl2INO and a molecular weight of 504.24 g/mol. Its IUPAC name is bis(3-chlorophenyl)-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)methanol iodide.

Molecular Properties

Compound Namebis(3-chlorophenyl)-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)methanol iodide
PubChem CID16682063
Molecular FormulaC21H24Cl2INO
Molecular Weight504.24 g/mol
Exact Mass503.03
IUPAC Namebis(3-chlorophenyl)-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)methanol iodide
SMILESC[N+]12CCC(CC1)C(C(O)(c1cccc(Cl)c1)c1cccc(Cl)c1)C2.[I-]
InChIInChI=1S/C21H24Cl2NO.HI/c1-24-10-8-15(9-11-24)20(14-24)21(25,16-4-2-6-18(22)12-16)17-5-3-7-19(23)13-17;/h2-7,12-13,15,20,25H,8-11,14H2,1H3;1H/q+1;/p-1
InChIKeyXTWHOFAEGZFUSX-UHFFFAOYSA-M
XLogP1.72
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.24
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3-chlorophenyl)-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)methanol iodide?
The IUPAC name of bis(3-chlorophenyl)-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)methanol iodide (CID 16682063) is bis(3-chlorophenyl)-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)methanol iodide.
What is the SMILES notation for bis(3-chlorophenyl)-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)methanol iodide?
The canonical SMILES for bis(3-chlorophenyl)-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)methanol iodide is C[N+]12CCC(CC1)C(C(O)(c1cccc(Cl)c1)c1cccc(Cl)c1)C2.[I-].
What is the InChIKey of bis(3-chlorophenyl)-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)methanol iodide?
The InChIKey is XTWHOFAEGZFUSX-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H24Cl2NO.HI/c1-24-10-8-15(9-11-24)20(14-24)21(25,16-4-2-6-18(22)12-16)17-5-3-7-19(23)13-17;/h2-7,12-13,15,20,25H,8-11,14H2,1H3;1H/q+1;/p-1.
What are the key properties of bis(3-chlorophenyl)-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)methanol iodide?
bis(3-chlorophenyl)-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)methanol iodide has a molecular weight of 504.24 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-chlorophenyl)-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)methanol iodide is sourced from PubChem (CID 16682063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).