2-(1-butyl-1-methylpyrrolidin-1-ium-2-yl)-1,3-diphenylpropan-2-ol iodide

C24H34INO — CID 3061843

IUPAC2-(1-butyl-1-methylpyrrolidin-1-ium-2-yl)-1,3-diphenylpropan-2-ol iodide
SMILESCCCC[N+]1(C)CCCC1C(O)(Cc1ccccc1)Cc1ccccc1.[I-]
InChIInChI=1S/C24H34NO.HI/c1-3-4-17-25(2)18-11-16-23(25)24(26,19-21-12-7-5-8-13-21)20-22-14-9-6-10-15-22;/h5-10,12-15,23,26H,3-4,11,16-20H2,1-2H3;1H/q+1;/p-1
InChIKeyDMSYYTVTHMHVNF-UHFFFAOYSA-M
MW479.45 g/mol
LogP1.62
Rot. Bonds8

About 2-(1-butyl-1-methylpyrrolidin-1-ium-2-yl)-1,3-diphenylpropan-2-ol iodide

2-(1-butyl-1-methylpyrrolidin-1-ium-2-yl)-1,3-diphenylpropan-2-ol iodide (PubChem CID 3061843) has the molecular formula C24H34INO and a molecular weight of 479.45 g/mol. Its IUPAC name is 2-(1-butyl-1-methylpyrrolidin-1-ium-2-yl)-1,3-diphenylpropan-2-ol iodide.

Molecular Properties

Compound Name2-(1-butyl-1-methylpyrrolidin-1-ium-2-yl)-1,3-diphenylpropan-2-ol iodide
PubChem CID3061843
Molecular FormulaC24H34INO
Molecular Weight479.45 g/mol
Exact Mass479.17
IUPAC Name2-(1-butyl-1-methylpyrrolidin-1-ium-2-yl)-1,3-diphenylpropan-2-ol iodide
SMILESCCCC[N+]1(C)CCCC1C(O)(Cc1ccccc1)Cc1ccccc1.[I-]
InChIInChI=1S/C24H34NO.HI/c1-3-4-17-25(2)18-11-16-23(25)24(26,19-21-12-7-5-8-13-21)20-22-14-9-6-10-15-22;/h5-10,12-15,23,26H,3-4,11,16-20H2,1-2H3;1H/q+1;/p-1
InChIKeyDMSYYTVTHMHVNF-UHFFFAOYSA-M
XLogP1.62
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.45
LogP ≤ 51.62
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 2-(1-butyl-1-methylpyrrolidin-1-ium-2-yl)-1,3-diphenylpropan-2-ol iodide?
The IUPAC name of 2-(1-butyl-1-methylpyrrolidin-1-ium-2-yl)-1,3-diphenylpropan-2-ol iodide (CID 3061843) is 2-(1-butyl-1-methylpyrrolidin-1-ium-2-yl)-1,3-diphenylpropan-2-ol iodide.
What is the SMILES notation for 2-(1-butyl-1-methylpyrrolidin-1-ium-2-yl)-1,3-diphenylpropan-2-ol iodide?
The canonical SMILES for 2-(1-butyl-1-methylpyrrolidin-1-ium-2-yl)-1,3-diphenylpropan-2-ol iodide is CCCC[N+]1(C)CCCC1C(O)(Cc1ccccc1)Cc1ccccc1.[I-].
What is the InChIKey of 2-(1-butyl-1-methylpyrrolidin-1-ium-2-yl)-1,3-diphenylpropan-2-ol iodide?
The InChIKey is DMSYYTVTHMHVNF-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H34NO.HI/c1-3-4-17-25(2)18-11-16-23(25)24(26,19-21-12-7-5-8-13-21)20-22-14-9-6-10-15-22;/h5-10,12-15,23,26H,3-4,11,16-20H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(1-butyl-1-methylpyrrolidin-1-ium-2-yl)-1,3-diphenylpropan-2-ol iodide?
2-(1-butyl-1-methylpyrrolidin-1-ium-2-yl)-1,3-diphenylpropan-2-ol iodide has a molecular weight of 479.45 g/mol, XLogP of 1.62, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyl-1-methylpyrrolidin-1-ium-2-yl)-1,3-diphenylpropan-2-ol iodide is sourced from PubChem (CID 3061843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).