1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole

C13H17N2+ — CID 59874184

IUPAC1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole
SMILESCN1C=CC(=CC=CC2=CC=[N+](C)C2)C1
InChIInChI=1S/C13H17N2/c1-14-8-6-12(10-14)4-3-5-13-7-9-15(2)11-13/h3-9H,10-11H2,1-2H3/q+1
InChIKeyROVPUXRQGSTFCA-UHFFFAOYSA-N
MW201.29 g/mol
LogP1.58
Rot. Bonds2

About 1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole

1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole (PubChem CID 59874184) has the molecular formula C13H17N2+ and a molecular weight of 201.29 g/mol. Its IUPAC name is 1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole.

Molecular Properties

Compound Name1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole
PubChem CID59874184
Molecular FormulaC13H17N2+
Molecular Weight201.29 g/mol
Exact Mass201.14
IUPAC Name1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole
SMILESCN1C=CC(=CC=CC2=CC=[N+](C)C2)C1
InChIInChI=1S/C13H17N2/c1-14-8-6-12(10-14)4-3-5-13-7-9-15(2)11-13/h3-9H,10-11H2,1-2H3/q+1
InChIKeyROVPUXRQGSTFCA-UHFFFAOYSA-N
XLogP1.58
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole?
The IUPAC name of 1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole (CID 59874184) is 1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole.
What is the SMILES notation for 1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole?
The canonical SMILES for 1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole is CN1C=CC(=CC=CC2=CC=[N+](C)C2)C1.
What is the InChIKey of 1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole?
The InChIKey is ROVPUXRQGSTFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N2/c1-14-8-6-12(10-14)4-3-5-13-7-9-15(2)11-13/h3-9H,10-11H2,1-2H3/q+1.
What are the key properties of 1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole?
1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole has a molecular weight of 201.29 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole is sourced from PubChem (CID 59874184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).