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

C19H41N2+ — CID 159617435

IUPACmethane;1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole
SMILESC.C.C.C.C.C.CN1C=CC(=CC=CC2=CC=[N+](C)C2)C1
InChIInChI=1S/C13H17N2.6CH4/c1-14-8-6-12(10-14)4-3-5-13-7-9-15(2)11-13;;;;;;/h3-9H,10-11H2,1-2H3;6*1H4/q+1;;;;;;
InChIKeyMNLOFYVFGLSHAM-UHFFFAOYSA-N
MW297.55 g/mol
LogP5.40
Rot. Bonds2

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

methane;1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole (PubChem CID 159617435) has the molecular formula C19H41N2+ and a molecular weight of 297.55 g/mol. Its IUPAC name is methane;1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole.

Molecular Properties

Compound Namemethane;1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole
PubChem CID159617435
Molecular FormulaC19H41N2+
Molecular Weight297.55 g/mol
Exact Mass297.33
IUPAC Namemethane;1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole
SMILESC.C.C.C.C.C.CN1C=CC(=CC=CC2=CC=[N+](C)C2)C1
InChIInChI=1S/C13H17N2.6CH4/c1-14-8-6-12(10-14)4-3-5-13-7-9-15(2)11-13;;;;;;/h3-9H,10-11H2,1-2H3;6*1H4/q+1;;;;;;
InChIKeyMNLOFYVFGLSHAM-UHFFFAOYSA-N
XLogP5.40
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.55
LogP ≤ 55.40
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 methane;1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole?
The IUPAC name of methane;1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole (CID 159617435) is methane;1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole.
What is the SMILES notation for methane;1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole?
The canonical SMILES for methane;1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole is C.C.C.C.C.C.CN1C=CC(=CC=CC2=CC=[N+](C)C2)C1.
What is the InChIKey of methane;1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole?
The InChIKey is MNLOFYVFGLSHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N2.6CH4/c1-14-8-6-12(10-14)4-3-5-13-7-9-15(2)11-13;;;;;;/h3-9H,10-11H2,1-2H3;6*1H4/q+1;;;;;;.
What are the key properties of methane;1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole?
methane;1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole has a molecular weight of 297.55 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole is sourced from PubChem (CID 159617435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).