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

C27H56N3+ — CID 158940519

IUPACmethane;1-methyl-3-[2-[5-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]pyrrolidin-3-ylidene]ethylidene]-2H-pyrrole
SMILESC.C.C.C.C.C.C.C.CN1C=CC(=CC=C2CNC(=CC=CC3=CC=[N+](C)C3)C2)C1
InChIInChI=1S/C19H23N3.8CH4/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;8*1H4/p+1
InChIKeyWAKDLFVAYOXUNG-UHFFFAOYSA-O
MW422.77 g/mol
LogP7.47
Rot. Bonds3

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

methane;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 158940519) has the molecular formula C27H56N3+ and a molecular weight of 422.77 g/mol. Its IUPAC name is methane;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 Namemethane;1-methyl-3-[2-[5-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]pyrrolidin-3-ylidene]ethylidene]-2H-pyrrole
PubChem CID158940519
Molecular FormulaC27H56N3+
Molecular Weight422.77 g/mol
Exact Mass422.45
IUPAC Namemethane;1-methyl-3-[2-[5-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]pyrrolidin-3-ylidene]ethylidene]-2H-pyrrole
SMILESC.C.C.C.C.C.C.C.CN1C=CC(=CC=C2CNC(=CC=CC3=CC=[N+](C)C3)C2)C1
InChIInChI=1S/C19H23N3.8CH4/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;8*1H4/p+1
InChIKeyWAKDLFVAYOXUNG-UHFFFAOYSA-O
XLogP7.47
TPSA18.28 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.77
LogP ≤ 57.47
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 methane;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 methane;1-methyl-3-[2-[5-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]pyrrolidin-3-ylidene]ethylidene]-2H-pyrrole (CID 158940519) is methane;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 methane;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 methane;1-methyl-3-[2-[5-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]pyrrolidin-3-ylidene]ethylidene]-2H-pyrrole is C.C.C.C.C.C.C.C.CN1C=CC(=CC=C2CNC(=CC=CC3=CC=[N+](C)C3)C2)C1.
What is the InChIKey of methane;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 WAKDLFVAYOXUNG-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23N3.8CH4/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;8*1H4/p+1.
What are the key properties of methane;1-methyl-3-[2-[5-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]pyrrolidin-3-ylidene]ethylidene]-2H-pyrrole?
methane;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 422.77 g/mol, XLogP of 7.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;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 158940519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).