2-(1-methyl-1-prop-2-enylpyrrolidin-1-ium-2-yl)-1,3-diphenylpropan-2-ol iodide

C23H30INO — CID 3061841

IUPAC2-(1-methyl-1-prop-2-enylpyrrolidin-1-ium-2-yl)-1,3-diphenylpropan-2-ol iodide
SMILESC=CC[N+]1(C)CCCC1C(O)(Cc1ccccc1)Cc1ccccc1.[I-]
InChIInChI=1S/C23H30NO.HI/c1-3-16-24(2)17-10-15-22(24)23(25,18-20-11-6-4-7-12-20)19-21-13-8-5-9-14-21;/h3-9,11-14,22,25H,1,10,15-19H2,2H3;1H/q+1;/p-1
InChIKeyACYQILLUENXBNM-UHFFFAOYSA-M
MW463.40 g/mol
LogP1.00
Rot. Bonds7

About 2-(1-methyl-1-prop-2-enylpyrrolidin-1-ium-2-yl)-1,3-diphenylpropan-2-ol iodide

2-(1-methyl-1-prop-2-enylpyrrolidin-1-ium-2-yl)-1,3-diphenylpropan-2-ol iodide (PubChem CID 3061841) has the molecular formula C23H30INO and a molecular weight of 463.40 g/mol. Its IUPAC name is 2-(1-methyl-1-prop-2-enylpyrrolidin-1-ium-2-yl)-1,3-diphenylpropan-2-ol iodide.

Molecular Properties

Compound Name2-(1-methyl-1-prop-2-enylpyrrolidin-1-ium-2-yl)-1,3-diphenylpropan-2-ol iodide
PubChem CID3061841
Molecular FormulaC23H30INO
Molecular Weight463.40 g/mol
Exact Mass463.14
IUPAC Name2-(1-methyl-1-prop-2-enylpyrrolidin-1-ium-2-yl)-1,3-diphenylpropan-2-ol iodide
SMILESC=CC[N+]1(C)CCCC1C(O)(Cc1ccccc1)Cc1ccccc1.[I-]
InChIInChI=1S/C23H30NO.HI/c1-3-16-24(2)17-10-15-22(24)23(25,18-20-11-6-4-7-12-20)19-21-13-8-5-9-14-21;/h3-9,11-14,22,25H,1,10,15-19H2,2H3;1H/q+1;/p-1
InChIKeyACYQILLUENXBNM-UHFFFAOYSA-M
XLogP1.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-methyl-1-prop-2-enylpyrrolidin-1-ium-2-yl)-1,3-diphenylpropan-2-ol iodide?
The IUPAC name of 2-(1-methyl-1-prop-2-enylpyrrolidin-1-ium-2-yl)-1,3-diphenylpropan-2-ol iodide (CID 3061841) is 2-(1-methyl-1-prop-2-enylpyrrolidin-1-ium-2-yl)-1,3-diphenylpropan-2-ol iodide.
What is the SMILES notation for 2-(1-methyl-1-prop-2-enylpyrrolidin-1-ium-2-yl)-1,3-diphenylpropan-2-ol iodide?
The canonical SMILES for 2-(1-methyl-1-prop-2-enylpyrrolidin-1-ium-2-yl)-1,3-diphenylpropan-2-ol iodide is C=CC[N+]1(C)CCCC1C(O)(Cc1ccccc1)Cc1ccccc1.[I-].
What is the InChIKey of 2-(1-methyl-1-prop-2-enylpyrrolidin-1-ium-2-yl)-1,3-diphenylpropan-2-ol iodide?
The InChIKey is ACYQILLUENXBNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H30NO.HI/c1-3-16-24(2)17-10-15-22(24)23(25,18-20-11-6-4-7-12-20)19-21-13-8-5-9-14-21;/h3-9,11-14,22,25H,1,10,15-19H2,2H3;1H/q+1;/p-1.
What are the key properties of 2-(1-methyl-1-prop-2-enylpyrrolidin-1-ium-2-yl)-1,3-diphenylpropan-2-ol iodide?
2-(1-methyl-1-prop-2-enylpyrrolidin-1-ium-2-yl)-1,3-diphenylpropan-2-ol iodide has a molecular weight of 463.40 g/mol, XLogP of 1.00, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-1-prop-2-enylpyrrolidin-1-ium-2-yl)-1,3-diphenylpropan-2-ol iodide is sourced from PubChem (CID 3061841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).