cyclohexyl-[5-(1,1-dimethylpyrrolidin-1-ium-2-yl)furan-2-yl]-phenylmethanol iodide

C23H32INO2 — CID 44627745

IUPACcyclohexyl-[5-(1,1-dimethylpyrrolidin-1-ium-2-yl)furan-2-yl]-phenylmethanol iodide
SMILESC[N+]1(C)CCCC1c1ccc(C(O)(c2ccccc2)C2CCCCC2)o1.[I-]
InChIInChI=1S/C23H32NO2.HI/c1-24(2)17-9-14-20(24)21-15-16-22(26-21)23(25,18-10-5-3-6-11-18)19-12-7-4-8-13-19;/h3,5-6,10-11,15-16,19-20,25H,4,7-9,12-14,17H2,1-2H3;1H/q+1;/p-1
InChIKeyBEZNQWHLSZMASN-UHFFFAOYSA-M
MW481.42 g/mol
LogP2.01
Rot. Bonds4

About cyclohexyl-[5-(1,1-dimethylpyrrolidin-1-ium-2-yl)furan-2-yl]-phenylmethanol iodide

cyclohexyl-[5-(1,1-dimethylpyrrolidin-1-ium-2-yl)furan-2-yl]-phenylmethanol iodide (PubChem CID 44627745) has the molecular formula C23H32INO2 and a molecular weight of 481.42 g/mol. Its IUPAC name is cyclohexyl-[5-(1,1-dimethylpyrrolidin-1-ium-2-yl)furan-2-yl]-phenylmethanol iodide.

Molecular Properties

Compound Namecyclohexyl-[5-(1,1-dimethylpyrrolidin-1-ium-2-yl)furan-2-yl]-phenylmethanol iodide
PubChem CID44627745
Molecular FormulaC23H32INO2
Molecular Weight481.42 g/mol
Exact Mass481.15
IUPAC Namecyclohexyl-[5-(1,1-dimethylpyrrolidin-1-ium-2-yl)furan-2-yl]-phenylmethanol iodide
SMILESC[N+]1(C)CCCC1c1ccc(C(O)(c2ccccc2)C2CCCCC2)o1.[I-]
InChIInChI=1S/C23H32NO2.HI/c1-24(2)17-9-14-20(24)21-15-16-22(26-21)23(25,18-10-5-3-6-11-18)19-12-7-4-8-13-19;/h3,5-6,10-11,15-16,19-20,25H,4,7-9,12-14,17H2,1-2H3;1H/q+1;/p-1
InChIKeyBEZNQWHLSZMASN-UHFFFAOYSA-M
XLogP2.01
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 cyclohexyl-[5-(1,1-dimethylpyrrolidin-1-ium-2-yl)furan-2-yl]-phenylmethanol iodide?
The IUPAC name of cyclohexyl-[5-(1,1-dimethylpyrrolidin-1-ium-2-yl)furan-2-yl]-phenylmethanol iodide (CID 44627745) is cyclohexyl-[5-(1,1-dimethylpyrrolidin-1-ium-2-yl)furan-2-yl]-phenylmethanol iodide.
What is the SMILES notation for cyclohexyl-[5-(1,1-dimethylpyrrolidin-1-ium-2-yl)furan-2-yl]-phenylmethanol iodide?
The canonical SMILES for cyclohexyl-[5-(1,1-dimethylpyrrolidin-1-ium-2-yl)furan-2-yl]-phenylmethanol iodide is C[N+]1(C)CCCC1c1ccc(C(O)(c2ccccc2)C2CCCCC2)o1.[I-].
What is the InChIKey of cyclohexyl-[5-(1,1-dimethylpyrrolidin-1-ium-2-yl)furan-2-yl]-phenylmethanol iodide?
The InChIKey is BEZNQWHLSZMASN-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H32NO2.HI/c1-24(2)17-9-14-20(24)21-15-16-22(26-21)23(25,18-10-5-3-6-11-18)19-12-7-4-8-13-19;/h3,5-6,10-11,15-16,19-20,25H,4,7-9,12-14,17H2,1-2H3;1H/q+1;/p-1.
What are the key properties of cyclohexyl-[5-(1,1-dimethylpyrrolidin-1-ium-2-yl)furan-2-yl]-phenylmethanol iodide?
cyclohexyl-[5-(1,1-dimethylpyrrolidin-1-ium-2-yl)furan-2-yl]-phenylmethanol iodide has a molecular weight of 481.42 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[5-(1,1-dimethylpyrrolidin-1-ium-2-yl)furan-2-yl]-phenylmethanol iodide is sourced from PubChem (CID 44627745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).