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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Related Compounds

[(2E,4E)-5-(dimethylamino)-3-methyl-2,4-pentadienylidene]bis(methyl)azanium
CID 2046519
[5-(Dimethylaminomethylidene)cyclopenta-1,3-dien-1-yl]methylidene-dimethylazanium
CID 175687084
[5-(Dimethylamino)-3-[2-(dimethylamino)ethenyl]penta-2,4-dienylidene]-dimethylazanium
CID 498425
[(4E)-5-(dimethylamino)-3-[(E)-2-(dimethylamino)vinyl]penta-2,4-dienylidene]-dimethyl-ammonium
CID 5935493
1-methyl-3-[(1-methyl-2H-pyrrol-1-ium-3-yl)methylidene]-2H-pyrrole
CID 54207140
3-(2H-pyrrol-1-id-3-ylidenemethyl)-2H-pyrrole;scandium
CID 59096490
3-(4-methanidylpent-3-en-2-ylidene)-2H-pyrrol-1-ide;2H-pyrrole;nonakis(scandium)
CID 59096492
2-Selena-3-aza-1-azoniatricyclo[6.2.1.13,6]dodeca-1(10),4,6,8-tetraene
CID 59096505
[(2E,4Z,6E,8E)-9-(dimethylamino)-5-[2-(dimethylamino)prop-1-enyl]nona-2,4,6,8-tetraenylidene]-dimethylazanium
CID 59109574
1-methyl-2-[2-methyl-3-(1-methyl-3H-pyrrol-1-ium-2-yl)prop-2-enylidene]-3H-pyrrole
CID 59893251
[9-(Dimethylamino)-5-[2-(dimethylamino)prop-1-enyl]nona-2,4,6,8-tetraenylidene]-dimethylazanium
CID 72519405
(2E)-N-methyl-N-[(Z)-2-(methylideneamino)ethenyl]-2-[(E)-prop-1-enyl]penta-2,4-dien-1-amine
CID 88586056

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).