2-(5-benzhydrylfuran-2-yl)-1,1-dimethylpyrrolidin-1-ium iodide

C23H26INO — CID 44627747

IUPAC2-(5-benzhydrylfuran-2-yl)-1,1-dimethylpyrrolidin-1-ium iodide
SMILESC[N+]1(C)CCCC1c1ccc(C(c2ccccc2)c2ccccc2)o1.[I-]
InChIInChI=1S/C23H26NO.HI/c1-24(2)17-9-14-20(24)21-15-16-22(25-21)23(18-10-5-3-6-11-18)19-12-7-4-8-13-19;/h3-8,10-13,15-16,20,23H,9,14,17H2,1-2H3;1H/q+1;/p-1
InChIKeyQCMYAVMNHSOOKW-UHFFFAOYSA-M
MW459.37 g/mol
LogP2.38
Rot. Bonds4

About 2-(5-benzhydrylfuran-2-yl)-1,1-dimethylpyrrolidin-1-ium iodide

2-(5-benzhydrylfuran-2-yl)-1,1-dimethylpyrrolidin-1-ium iodide (PubChem CID 44627747) has the molecular formula C23H26INO and a molecular weight of 459.37 g/mol. Its IUPAC name is 2-(5-benzhydrylfuran-2-yl)-1,1-dimethylpyrrolidin-1-ium iodide.

Molecular Properties

Compound Name2-(5-benzhydrylfuran-2-yl)-1,1-dimethylpyrrolidin-1-ium iodide
PubChem CID44627747
Molecular FormulaC23H26INO
Molecular Weight459.37 g/mol
Exact Mass459.11
IUPAC Name2-(5-benzhydrylfuran-2-yl)-1,1-dimethylpyrrolidin-1-ium iodide
SMILESC[N+]1(C)CCCC1c1ccc(C(c2ccccc2)c2ccccc2)o1.[I-]
InChIInChI=1S/C23H26NO.HI/c1-24(2)17-9-14-20(24)21-15-16-22(25-21)23(18-10-5-3-6-11-18)19-12-7-4-8-13-19;/h3-8,10-13,15-16,20,23H,9,14,17H2,1-2H3;1H/q+1;/p-1
InChIKeyQCMYAVMNHSOOKW-UHFFFAOYSA-M
XLogP2.38
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 52.38
H-Bond Donors ≤ 50
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 2-(5-benzhydrylfuran-2-yl)-1,1-dimethylpyrrolidin-1-ium iodide?
The IUPAC name of 2-(5-benzhydrylfuran-2-yl)-1,1-dimethylpyrrolidin-1-ium iodide (CID 44627747) is 2-(5-benzhydrylfuran-2-yl)-1,1-dimethylpyrrolidin-1-ium iodide.
What is the SMILES notation for 2-(5-benzhydrylfuran-2-yl)-1,1-dimethylpyrrolidin-1-ium iodide?
The canonical SMILES for 2-(5-benzhydrylfuran-2-yl)-1,1-dimethylpyrrolidin-1-ium iodide is C[N+]1(C)CCCC1c1ccc(C(c2ccccc2)c2ccccc2)o1.[I-].
What is the InChIKey of 2-(5-benzhydrylfuran-2-yl)-1,1-dimethylpyrrolidin-1-ium iodide?
The InChIKey is QCMYAVMNHSOOKW-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H26NO.HI/c1-24(2)17-9-14-20(24)21-15-16-22(25-21)23(18-10-5-3-6-11-18)19-12-7-4-8-13-19;/h3-8,10-13,15-16,20,23H,9,14,17H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(5-benzhydrylfuran-2-yl)-1,1-dimethylpyrrolidin-1-ium iodide?
2-(5-benzhydrylfuran-2-yl)-1,1-dimethylpyrrolidin-1-ium iodide has a molecular weight of 459.37 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzhydrylfuran-2-yl)-1,1-dimethylpyrrolidin-1-ium iodide is sourced from PubChem (CID 44627747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).