1-methyl-3-[2-[5-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]pyrrolidin-3-ylidene]ethylidene]-2H-pyrrole

C19H24N3+ — CID 59872882

IUPAC1-methyl-3-[2-[5-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]pyrrolidin-3-ylidene]ethylidene]-2H-pyrrole
SMILESCN1C=CC(=CC=C2CNC(=CC=CC3=CC=[N+](C)C3)C2)C1
InChIInChI=1S/C19H23N3/c1-21-10-8-16(14-21)4-3-5-19-12-18(13-20-19)7-6-17-9-11-22(2)15-17/h3-11H,12-15H2,1-2H3/p+1
InChIKeyFSFZWGBNHFXDQT-UHFFFAOYSA-O
MW294.42 g/mol
LogP2.38
Rot. Bonds3

About 1-methyl-3-[2-[5-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]pyrrolidin-3-ylidene]ethylidene]-2H-pyrrole

1-methyl-3-[2-[5-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]pyrrolidin-3-ylidene]ethylidene]-2H-pyrrole (PubChem CID 59872882) has the molecular formula C19H24N3+ and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-methyl-3-[2-[5-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]pyrrolidin-3-ylidene]ethylidene]-2H-pyrrole.

Molecular Properties

Compound Name1-methyl-3-[2-[5-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]pyrrolidin-3-ylidene]ethylidene]-2H-pyrrole
PubChem CID59872882
Molecular FormulaC19H24N3+
Molecular Weight294.42 g/mol
Exact Mass294.20
IUPAC Name1-methyl-3-[2-[5-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]pyrrolidin-3-ylidene]ethylidene]-2H-pyrrole
SMILESCN1C=CC(=CC=C2CNC(=CC=CC3=CC=[N+](C)C3)C2)C1
InChIInChI=1S/C19H23N3/c1-21-10-8-16(14-21)4-3-5-19-12-18(13-20-19)7-6-17-9-11-22(2)15-17/h3-11H,12-15H2,1-2H3/p+1
InChIKeyFSFZWGBNHFXDQT-UHFFFAOYSA-O
XLogP2.38
TPSA18.28 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.38
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 1-methyl-3-[2-[5-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]pyrrolidin-3-ylidene]ethylidene]-2H-pyrrole?
The IUPAC name of 1-methyl-3-[2-[5-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]pyrrolidin-3-ylidene]ethylidene]-2H-pyrrole (CID 59872882) is 1-methyl-3-[2-[5-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]pyrrolidin-3-ylidene]ethylidene]-2H-pyrrole.
What is the SMILES notation for 1-methyl-3-[2-[5-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]pyrrolidin-3-ylidene]ethylidene]-2H-pyrrole?
The canonical SMILES for 1-methyl-3-[2-[5-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]pyrrolidin-3-ylidene]ethylidene]-2H-pyrrole is CN1C=CC(=CC=C2CNC(=CC=CC3=CC=[N+](C)C3)C2)C1.
What is the InChIKey of 1-methyl-3-[2-[5-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]pyrrolidin-3-ylidene]ethylidene]-2H-pyrrole?
The InChIKey is FSFZWGBNHFXDQT-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23N3/c1-21-10-8-16(14-21)4-3-5-19-12-18(13-20-19)7-6-17-9-11-22(2)15-17/h3-11H,12-15H2,1-2H3/p+1.
What are the key properties of 1-methyl-3-[2-[5-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]pyrrolidin-3-ylidene]ethylidene]-2H-pyrrole?
1-methyl-3-[2-[5-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]pyrrolidin-3-ylidene]ethylidene]-2H-pyrrole has a molecular weight of 294.42 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[5-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]pyrrolidin-3-ylidene]ethylidene]-2H-pyrrole is sourced from PubChem (CID 59872882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).