2-[1-methyl-1-(thiophen-2-ylmethyl)pyrrolidin-1-ium-2-yl]-1,3-diphenylpropan-2-ol iodide

C25H30INOS — CID 3061839

IUPAC2-[1-methyl-1-(thiophen-2-ylmethyl)pyrrolidin-1-ium-2-yl]-1,3-diphenylpropan-2-ol iodide
SMILESC[N+]1(Cc2cccs2)CCCC1C(O)(Cc1ccccc1)Cc1ccccc1.[I-]
InChIInChI=1S/C25H30NOS.HI/c1-26(20-23-14-9-17-28-23)16-8-15-24(26)25(27,18-21-10-4-2-5-11-21)19-22-12-6-3-7-13-22;/h2-7,9-14,17,24,27H,8,15-16,18-20H2,1H3;1H/q+1;/p-1
InChIKeyWOMRIBPCMKVQFD-UHFFFAOYSA-M
MW519.49 g/mol
LogP2.08
Rot. Bonds7

About 2-[1-methyl-1-(thiophen-2-ylmethyl)pyrrolidin-1-ium-2-yl]-1,3-diphenylpropan-2-ol iodide

2-[1-methyl-1-(thiophen-2-ylmethyl)pyrrolidin-1-ium-2-yl]-1,3-diphenylpropan-2-ol iodide (PubChem CID 3061839) has the molecular formula C25H30INOS and a molecular weight of 519.49 g/mol. Its IUPAC name is 2-[1-methyl-1-(thiophen-2-ylmethyl)pyrrolidin-1-ium-2-yl]-1,3-diphenylpropan-2-ol iodide.

Molecular Properties

Compound Name2-[1-methyl-1-(thiophen-2-ylmethyl)pyrrolidin-1-ium-2-yl]-1,3-diphenylpropan-2-ol iodide
PubChem CID3061839
Molecular FormulaC25H30INOS
Molecular Weight519.49 g/mol
Exact Mass519.11
IUPAC Name2-[1-methyl-1-(thiophen-2-ylmethyl)pyrrolidin-1-ium-2-yl]-1,3-diphenylpropan-2-ol iodide
SMILESC[N+]1(Cc2cccs2)CCCC1C(O)(Cc1ccccc1)Cc1ccccc1.[I-]
InChIInChI=1S/C25H30NOS.HI/c1-26(20-23-14-9-17-28-23)16-8-15-24(26)25(27,18-21-10-4-2-5-11-21)19-22-12-6-3-7-13-22;/h2-7,9-14,17,24,27H,8,15-16,18-20H2,1H3;1H/q+1;/p-1
InChIKeyWOMRIBPCMKVQFD-UHFFFAOYSA-M
XLogP2.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.49
LogP ≤ 52.08
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 2-[1-methyl-1-(thiophen-2-ylmethyl)pyrrolidin-1-ium-2-yl]-1,3-diphenylpropan-2-ol iodide?
The IUPAC name of 2-[1-methyl-1-(thiophen-2-ylmethyl)pyrrolidin-1-ium-2-yl]-1,3-diphenylpropan-2-ol iodide (CID 3061839) is 2-[1-methyl-1-(thiophen-2-ylmethyl)pyrrolidin-1-ium-2-yl]-1,3-diphenylpropan-2-ol iodide.
What is the SMILES notation for 2-[1-methyl-1-(thiophen-2-ylmethyl)pyrrolidin-1-ium-2-yl]-1,3-diphenylpropan-2-ol iodide?
The canonical SMILES for 2-[1-methyl-1-(thiophen-2-ylmethyl)pyrrolidin-1-ium-2-yl]-1,3-diphenylpropan-2-ol iodide is C[N+]1(Cc2cccs2)CCCC1C(O)(Cc1ccccc1)Cc1ccccc1.[I-].
What is the InChIKey of 2-[1-methyl-1-(thiophen-2-ylmethyl)pyrrolidin-1-ium-2-yl]-1,3-diphenylpropan-2-ol iodide?
The InChIKey is WOMRIBPCMKVQFD-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H30NOS.HI/c1-26(20-23-14-9-17-28-23)16-8-15-24(26)25(27,18-21-10-4-2-5-11-21)19-22-12-6-3-7-13-22;/h2-7,9-14,17,24,27H,8,15-16,18-20H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[1-methyl-1-(thiophen-2-ylmethyl)pyrrolidin-1-ium-2-yl]-1,3-diphenylpropan-2-ol iodide?
2-[1-methyl-1-(thiophen-2-ylmethyl)pyrrolidin-1-ium-2-yl]-1,3-diphenylpropan-2-ol iodide has a molecular weight of 519.49 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-1-(thiophen-2-ylmethyl)pyrrolidin-1-ium-2-yl]-1,3-diphenylpropan-2-ol iodide is sourced from PubChem (CID 3061839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).