3-[5-[5-(4-tert-butylphenyl)-1-methylpyridin-1-ium-3-yl]-1H-pyrrol-2-yl]benzoate

C27H26N2O2 — CID 177391911

IUPAC3-[5-[5-(4-tert-butylphenyl)-1-methylpyridin-1-ium-3-yl]-1H-pyrrol-2-yl]benzoate
SMILESC[n+]1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(-c3cccc(C(=O)[O-])c3)[nH]2)c1
InChIInChI=1S/C27H26N2O2/c1-27(2,3)23-10-8-18(9-11-23)21-15-22(17-29(4)16-21)25-13-12-24(28-25)19-6-5-7-20(14-19)26(30)31/h5-17,28H,1-4H3
InChIKeyGUWPVWWFTAMGHL-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.50
Rot. Bonds4

About 3-[5-[5-(4-tert-butylphenyl)-1-methylpyridin-1-ium-3-yl]-1H-pyrrol-2-yl]benzoate

3-[5-[5-(4-tert-butylphenyl)-1-methylpyridin-1-ium-3-yl]-1H-pyrrol-2-yl]benzoate (PubChem CID 177391911) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-[5-[5-(4-tert-butylphenyl)-1-methylpyridin-1-ium-3-yl]-1H-pyrrol-2-yl]benzoate.

Molecular Properties

Compound Name3-[5-[5-(4-tert-butylphenyl)-1-methylpyridin-1-ium-3-yl]-1H-pyrrol-2-yl]benzoate
PubChem CID177391911
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Name3-[5-[5-(4-tert-butylphenyl)-1-methylpyridin-1-ium-3-yl]-1H-pyrrol-2-yl]benzoate
SMILESC[n+]1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(-c3cccc(C(=O)[O-])c3)[nH]2)c1
InChIInChI=1S/C27H26N2O2/c1-27(2,3)23-10-8-18(9-11-23)21-15-22(17-29(4)16-21)25-13-12-24(28-25)19-6-5-7-20(14-19)26(30)31/h5-17,28H,1-4H3
InChIKeyGUWPVWWFTAMGHL-UHFFFAOYSA-N
XLogP4.50
TPSA59.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-(4-tert-butylphenyl)-1-methylpyridin-1-ium-3-yl]-1H-pyrrol-2-yl]benzoate?
The IUPAC name of 3-[5-[5-(4-tert-butylphenyl)-1-methylpyridin-1-ium-3-yl]-1H-pyrrol-2-yl]benzoate (CID 177391911) is 3-[5-[5-(4-tert-butylphenyl)-1-methylpyridin-1-ium-3-yl]-1H-pyrrol-2-yl]benzoate.
What is the SMILES notation for 3-[5-[5-(4-tert-butylphenyl)-1-methylpyridin-1-ium-3-yl]-1H-pyrrol-2-yl]benzoate?
The canonical SMILES for 3-[5-[5-(4-tert-butylphenyl)-1-methylpyridin-1-ium-3-yl]-1H-pyrrol-2-yl]benzoate is C[n+]1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(-c3cccc(C(=O)[O-])c3)[nH]2)c1.
What is the InChIKey of 3-[5-[5-(4-tert-butylphenyl)-1-methylpyridin-1-ium-3-yl]-1H-pyrrol-2-yl]benzoate?
The InChIKey is GUWPVWWFTAMGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2/c1-27(2,3)23-10-8-18(9-11-23)21-15-22(17-29(4)16-21)25-13-12-24(28-25)19-6-5-7-20(14-19)26(30)31/h5-17,28H,1-4H3.
What are the key properties of 3-[5-[5-(4-tert-butylphenyl)-1-methylpyridin-1-ium-3-yl]-1H-pyrrol-2-yl]benzoate?
3-[5-[5-(4-tert-butylphenyl)-1-methylpyridin-1-ium-3-yl]-1H-pyrrol-2-yl]benzoate has a molecular weight of 410.52 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-(4-tert-butylphenyl)-1-methylpyridin-1-ium-3-yl]-1H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 177391911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).