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

C23H32INO2 — CID 44627857

IUPAC(R)-cyclohexyl-[5-[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]furan-2-yl]-phenylmethanol iodide
SMILESC[N+]1(C)CCC[C@@H]1c1ccc([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/t20-,23+;/m1./s1
InChIKeyBEZNQWHLSZMASN-ZOLWKPHLSA-M
MW481.42 g/mol
LogP2.01
Rot. Bonds4

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

(R)-cyclohexyl-[5-[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]furan-2-yl]-phenylmethanol iodide (PubChem CID 44627857) has the molecular formula C23H32INO2 and a molecular weight of 481.42 g/mol. Its IUPAC name is (R)-cyclohexyl-[5-[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]furan-2-yl]-phenylmethanol iodide.

Molecular Properties

Compound Name(R)-cyclohexyl-[5-[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]furan-2-yl]-phenylmethanol iodide
PubChem CID44627857
Molecular FormulaC23H32INO2
Molecular Weight481.42 g/mol
Exact Mass481.15
IUPAC Name(R)-cyclohexyl-[5-[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]furan-2-yl]-phenylmethanol iodide
SMILESC[N+]1(C)CCC[C@@H]1c1ccc([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/t20-,23+;/m1./s1
InChIKeyBEZNQWHLSZMASN-ZOLWKPHLSA-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 (R)-cyclohexyl-[5-[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]furan-2-yl]-phenylmethanol iodide?
The IUPAC name of (R)-cyclohexyl-[5-[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]furan-2-yl]-phenylmethanol iodide (CID 44627857) is (R)-cyclohexyl-[5-[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]furan-2-yl]-phenylmethanol iodide.
What is the SMILES notation for (R)-cyclohexyl-[5-[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]furan-2-yl]-phenylmethanol iodide?
The canonical SMILES for (R)-cyclohexyl-[5-[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]furan-2-yl]-phenylmethanol iodide is C[N+]1(C)CCC[C@@H]1c1ccc([C@](O)(c2ccccc2)C2CCCCC2)o1.[I-].
What is the InChIKey of (R)-cyclohexyl-[5-[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]furan-2-yl]-phenylmethanol iodide?
The InChIKey is BEZNQWHLSZMASN-ZOLWKPHLSA-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/t20-,23+;/m1./s1.
What are the key properties of (R)-cyclohexyl-[5-[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]furan-2-yl]-phenylmethanol iodide?
(R)-cyclohexyl-[5-[(2R)-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 (R)-cyclohexyl-[5-[(2R)-1,1-dimethylpyrrolidin-1-ium-2-yl]furan-2-yl]-phenylmethanol iodide is sourced from PubChem (CID 44627857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).