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

C11H15N2+ — CID 54207140

IUPAC1-methyl-3-[(1-methyl-2H-pyrrol-1-ium-3-yl)methylidene]-2H-pyrrole
SMILESCN1C=CC(=CC2=CC=[N+](C)C2)C1
InChIInChI=1S/C11H15N2/c1-12-5-3-10(8-12)7-11-4-6-13(2)9-11/h3-7H,8-9H2,1-2H3/q+1
InChIKeyUWJFVHVPWADUFV-UHFFFAOYSA-N
MW175.25 g/mol
LogP1.02
Rot. Bonds1

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

1-methyl-3-[(1-methyl-2H-pyrrol-1-ium-3-yl)methylidene]-2H-pyrrole (PubChem CID 54207140) has the molecular formula C11H15N2+ and a molecular weight of 175.25 g/mol. Its IUPAC name is 1-methyl-3-[(1-methyl-2H-pyrrol-1-ium-3-yl)methylidene]-2H-pyrrole.

Molecular Properties

Compound Name1-methyl-3-[(1-methyl-2H-pyrrol-1-ium-3-yl)methylidene]-2H-pyrrole
PubChem CID54207140
Molecular FormulaC11H15N2+
Molecular Weight175.25 g/mol
Exact Mass175.12
IUPAC Name1-methyl-3-[(1-methyl-2H-pyrrol-1-ium-3-yl)methylidene]-2H-pyrrole
SMILESCN1C=CC(=CC2=CC=[N+](C)C2)C1
InChIInChI=1S/C11H15N2/c1-12-5-3-10(8-12)7-11-4-6-13(2)9-11/h3-7H,8-9H2,1-2H3/q+1
InChIKeyUWJFVHVPWADUFV-UHFFFAOYSA-N
XLogP1.02
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 51.02
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-[(1-methyl-2H-pyrrol-1-ium-3-yl)methylidene]-2H-pyrrole?
The IUPAC name of 1-methyl-3-[(1-methyl-2H-pyrrol-1-ium-3-yl)methylidene]-2H-pyrrole (CID 54207140) is 1-methyl-3-[(1-methyl-2H-pyrrol-1-ium-3-yl)methylidene]-2H-pyrrole.
What is the SMILES notation for 1-methyl-3-[(1-methyl-2H-pyrrol-1-ium-3-yl)methylidene]-2H-pyrrole?
The canonical SMILES for 1-methyl-3-[(1-methyl-2H-pyrrol-1-ium-3-yl)methylidene]-2H-pyrrole is CN1C=CC(=CC2=CC=[N+](C)C2)C1.
What is the InChIKey of 1-methyl-3-[(1-methyl-2H-pyrrol-1-ium-3-yl)methylidene]-2H-pyrrole?
The InChIKey is UWJFVHVPWADUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N2/c1-12-5-3-10(8-12)7-11-4-6-13(2)9-11/h3-7H,8-9H2,1-2H3/q+1.
What are the key properties of 1-methyl-3-[(1-methyl-2H-pyrrol-1-ium-3-yl)methylidene]-2H-pyrrole?
1-methyl-3-[(1-methyl-2H-pyrrol-1-ium-3-yl)methylidene]-2H-pyrrole has a molecular weight of 175.25 g/mol, XLogP of 1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(1-methyl-2H-pyrrol-1-ium-3-yl)methylidene]-2H-pyrrole is sourced from PubChem (CID 54207140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).