5-ethyl-2-[(3-ethyl-2-methylcyclopenta-1,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium

C16H24N+ — CID 162270190

IUPAC5-ethyl-2-[(3-ethyl-2-methylcyclopenta-1,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium
SMILESCCC1=CCC(CC2=C(C)C(CC)C=C2)=[N+]1C
InChIInChI=1S/C16H24N/c1-5-13-7-8-14(12(13)3)11-16-10-9-15(6-2)17(16)4/h7-9,13H,5-6,10-11H2,1-4H3/q+1
InChIKeyUOASRMLUGJCOQY-UHFFFAOYSA-N
MW230.37 g/mol
LogP4.07
Rot. Bonds4

About 5-ethyl-2-[(3-ethyl-2-methylcyclopenta-1,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium

5-ethyl-2-[(3-ethyl-2-methylcyclopenta-1,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium (PubChem CID 162270190) has the molecular formula C16H24N+ and a molecular weight of 230.37 g/mol. Its IUPAC name is 5-ethyl-2-[(3-ethyl-2-methylcyclopenta-1,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium.

Molecular Properties

Compound Name5-ethyl-2-[(3-ethyl-2-methylcyclopenta-1,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium
PubChem CID162270190
Molecular FormulaC16H24N+
Molecular Weight230.37 g/mol
Exact Mass230.19
IUPAC Name5-ethyl-2-[(3-ethyl-2-methylcyclopenta-1,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium
SMILESCCC1=CCC(CC2=C(C)C(CC)C=C2)=[N+]1C
InChIInChI=1S/C16H24N/c1-5-13-7-8-14(12(13)3)11-16-10-9-15(6-2)17(16)4/h7-9,13H,5-6,10-11H2,1-4H3/q+1
InChIKeyUOASRMLUGJCOQY-UHFFFAOYSA-N
XLogP4.07
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-ethyl-2-[(3-ethyl-2-methylcyclopenta-1,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium with MolForge

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Related Compounds

3-methyl-N-[(4Z,6Z)-6-prop-2-enylidenedeca-1,4-dien-2-yl]butan-2-imine
CID 137466884
5-butyl-2-[(3-ethyl-2-methylcyclopenta-2,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium;carbanide;ethane;methane;undecakis(yttrium)
CID 162270186
carbanide;ethane;5-ethyl-2-[(3-ethyl-2-methylcyclopenta-1,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium;methane;henicosakis(yttrium);bis(yttrium(3+))
CID 162270189
(2Z)-4-ethyl-2-[(E)-3-(4-ethyl-3,5-dimethyl-3H-pyrrol-2-yl)prop-2-enylidene]-3,5-dimethylpyrrole
CID 58652212
[(E)-1,3-di(cyclopenta-2,4-dien-1-yl)but-2-enylidene]-dimethylazanium
CID 102041798
methyl-[(4Z,6Z)-2-methylocta-4,6-dien-3-ylidene]-[(E)-pent-2-en-3-yl]azanium
CID 145656414
5-butyl-2-[(3-ethyl-2-methylcyclopenta-2,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium
CID 162270187

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[(3-ethyl-2-methylcyclopenta-1,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium?
The IUPAC name of 5-ethyl-2-[(3-ethyl-2-methylcyclopenta-1,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium (CID 162270190) is 5-ethyl-2-[(3-ethyl-2-methylcyclopenta-1,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium.
What is the SMILES notation for 5-ethyl-2-[(3-ethyl-2-methylcyclopenta-1,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium?
The canonical SMILES for 5-ethyl-2-[(3-ethyl-2-methylcyclopenta-1,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium is CCC1=CCC(CC2=C(C)C(CC)C=C2)=[N+]1C.
What is the InChIKey of 5-ethyl-2-[(3-ethyl-2-methylcyclopenta-1,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium?
The InChIKey is UOASRMLUGJCOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N/c1-5-13-7-8-14(12(13)3)11-16-10-9-15(6-2)17(16)4/h7-9,13H,5-6,10-11H2,1-4H3/q+1.
What are the key properties of 5-ethyl-2-[(3-ethyl-2-methylcyclopenta-1,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium?
5-ethyl-2-[(3-ethyl-2-methylcyclopenta-1,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium has a molecular weight of 230.37 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[(3-ethyl-2-methylcyclopenta-1,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium is sourced from PubChem (CID 162270190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).