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

C18H28N+ — CID 162270187

IUPAC5-butyl-2-[(3-ethyl-2-methylcyclopenta-2,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium
SMILESCCCCC1=CCC(CC2C=CC(CC)=C2C)=[N+]1C
InChIInChI=1S/C18H28N/c1-5-7-8-17-11-12-18(19(17)4)13-16-10-9-15(6-2)14(16)3/h9-11,16H,5-8,12-13H2,1-4H3/q+1
InChIKeyZIMSHPQOZZREHR-UHFFFAOYSA-N
MW258.43 g/mol
LogP4.85
Rot. Bonds6

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

5-butyl-2-[(3-ethyl-2-methylcyclopenta-2,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium (PubChem CID 162270187) has the molecular formula C18H28N+ and a molecular weight of 258.43 g/mol. Its IUPAC name is 5-butyl-2-[(3-ethyl-2-methylcyclopenta-2,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium.

Molecular Properties

Compound Name5-butyl-2-[(3-ethyl-2-methylcyclopenta-2,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium
PubChem CID162270187
Molecular FormulaC18H28N+
Molecular Weight258.43 g/mol
Exact Mass258.22
IUPAC Name5-butyl-2-[(3-ethyl-2-methylcyclopenta-2,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium
SMILESCCCCC1=CCC(CC2C=CC(CC)=C2C)=[N+]1C
InChIInChI=1S/C18H28N/c1-5-7-8-17-11-12-18(19(17)4)13-16-10-9-15(6-2)14(16)3/h9-11,16H,5-8,12-13H2,1-4H3/q+1
InChIKeyZIMSHPQOZZREHR-UHFFFAOYSA-N
XLogP4.85
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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

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Related Compounds

1,2,3,3-Tetramethyl-3a,4-dihydroindol-1-ium
CID 20733920
CID 60091212
CID 60091212
(E)-5-cyclopenta-1,3-dien-1-yl-N-[(2Z,7Z)-5-ethenyl-4,6-dimethylnona-2,7-dien-3-yl]hept-5-en-2-imine
CID 126661368
ethane;2-[(3Z,5Z)-3-ethenyl-6-methylocta-3,5-dienyl]-5-[(E)-10-ethyl-8-methylidene-7-propan-2-ylidenetetradec-5-en-5-yl]-3H-pyrrole
CID 142919778
(1Z,4E)-5-cyclopenta-1,3-dien-1-yl-N-(3-cyclopentylprop-1-en-2-yl)-N-methyl-3-methylidenepenta-1,4-dien-1-amine
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N-[(5Z,6Z)-5-ethylidene-3-prop-1-en-2-ylnona-1,6-dien-2-yl]propan-2-imine
CID 156034761
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
2-[(3Z,5Z)-3-ethenyl-6-methylocta-3,5-dienyl]-5-[(E)-10-ethyl-8-methylidene-7-propan-2-ylidenetetradec-5-en-5-yl]-3H-pyrrole
CID 142919779
(5E)-2-[(E)-3,3-dimethylbut-1-enyl]-5-[(E)-4,4-dimethylpent-2-enylidene]-1,3,4-trimethyl-3,4-dihydropyrrol-1-ium
CID 157221999
5-ethyl-2-[(3-ethyl-2-methylcyclopenta-1,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium
CID 162270190

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[(3-ethyl-2-methylcyclopenta-2,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium?
The IUPAC name of 5-butyl-2-[(3-ethyl-2-methylcyclopenta-2,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium (CID 162270187) is 5-butyl-2-[(3-ethyl-2-methylcyclopenta-2,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium.
What is the SMILES notation for 5-butyl-2-[(3-ethyl-2-methylcyclopenta-2,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium?
The canonical SMILES for 5-butyl-2-[(3-ethyl-2-methylcyclopenta-2,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium is CCCCC1=CCC(CC2C=CC(CC)=C2C)=[N+]1C.
What is the InChIKey of 5-butyl-2-[(3-ethyl-2-methylcyclopenta-2,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium?
The InChIKey is ZIMSHPQOZZREHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N/c1-5-7-8-17-11-12-18(19(17)4)13-16-10-9-15(6-2)14(16)3/h9-11,16H,5-8,12-13H2,1-4H3/q+1.
What are the key properties of 5-butyl-2-[(3-ethyl-2-methylcyclopenta-2,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium?
5-butyl-2-[(3-ethyl-2-methylcyclopenta-2,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium has a molecular weight of 258.43 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[(3-ethyl-2-methylcyclopenta-2,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium is sourced from PubChem (CID 162270187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).