(5E)-2-[(E)-3,3-dimethylbut-1-enyl]-5-[(E)-4,4-dimethylpent-2-enylidene]-1,3,4-trimethyl-3,4-dihydropyrrol-1-ium

C20H34N+ — CID 157221999

IUPAC(5E)-2-[(E)-3,3-dimethylbut-1-enyl]-5-[(E)-4,4-dimethylpent-2-enylidene]-1,3,4-trimethyl-3,4-dihydropyrrol-1-ium
SMILESCC1C(/C=C/C(C)(C)C)=[N+](C)/C(=C/C=C/C(C)(C)C)C1C
InChIInChI=1S/C20H34N/c1-15-16(2)18(12-14-20(6,7)8)21(9)17(15)11-10-13-19(3,4)5/h10-16H,1-9H3/q+1/b13-10+,14-12+,17-11+
InChIKeyOMCOTYKGOZRPQY-GZHWZHKCSA-N
MW288.50 g/mol
LogP5.44
Rot. Bonds2

About (5E)-2-[(E)-3,3-dimethylbut-1-enyl]-5-[(E)-4,4-dimethylpent-2-enylidene]-1,3,4-trimethyl-3,4-dihydropyrrol-1-ium

(5E)-2-[(E)-3,3-dimethylbut-1-enyl]-5-[(E)-4,4-dimethylpent-2-enylidene]-1,3,4-trimethyl-3,4-dihydropyrrol-1-ium (PubChem CID 157221999) has the molecular formula C20H34N+ and a molecular weight of 288.50 g/mol. Its IUPAC name is (5E)-2-[(E)-3,3-dimethylbut-1-enyl]-5-[(E)-4,4-dimethylpent-2-enylidene]-1,3,4-trimethyl-3,4-dihydropyrrol-1-ium.

Molecular Properties

Compound Name(5E)-2-[(E)-3,3-dimethylbut-1-enyl]-5-[(E)-4,4-dimethylpent-2-enylidene]-1,3,4-trimethyl-3,4-dihydropyrrol-1-ium
PubChem CID157221999
Molecular FormulaC20H34N+
Molecular Weight288.50 g/mol
Exact Mass288.27
IUPAC Name(5E)-2-[(E)-3,3-dimethylbut-1-enyl]-5-[(E)-4,4-dimethylpent-2-enylidene]-1,3,4-trimethyl-3,4-dihydropyrrol-1-ium
SMILESCC1C(/C=C/C(C)(C)C)=[N+](C)/C(=C/C=C/C(C)(C)C)C1C
InChIInChI=1S/C20H34N/c1-15-16(2)18(12-14-20(6,7)8)21(9)17(15)11-10-13-19(3,4)5/h10-16H,1-9H3/q+1/b13-10+,14-12+,17-11+
InChIKeyOMCOTYKGOZRPQY-GZHWZHKCSA-N
XLogP5.44
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.50
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,3-Tetramethyl-3a,4-dihydroindol-1-ium
CID 20733920
CID 60091212
CID 60091212
Butan-2-ylidene-(3-but-1-enylnona-1,6-dien-2-yl)-methylazanium
CID 123381207
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
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 (5E)-2-[(E)-3,3-dimethylbut-1-enyl]-5-[(E)-4,4-dimethylpent-2-enylidene]-1,3,4-trimethyl-3,4-dihydropyrrol-1-ium?
The IUPAC name of (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) is (5E)-2-[(E)-3,3-dimethylbut-1-enyl]-5-[(E)-4,4-dimethylpent-2-enylidene]-1,3,4-trimethyl-3,4-dihydropyrrol-1-ium.
What is the SMILES notation for (5E)-2-[(E)-3,3-dimethylbut-1-enyl]-5-[(E)-4,4-dimethylpent-2-enylidene]-1,3,4-trimethyl-3,4-dihydropyrrol-1-ium?
The canonical SMILES for (5E)-2-[(E)-3,3-dimethylbut-1-enyl]-5-[(E)-4,4-dimethylpent-2-enylidene]-1,3,4-trimethyl-3,4-dihydropyrrol-1-ium is CC1C(/C=C/C(C)(C)C)=[N+](C)/C(=C/C=C/C(C)(C)C)C1C.
What is the InChIKey of (5E)-2-[(E)-3,3-dimethylbut-1-enyl]-5-[(E)-4,4-dimethylpent-2-enylidene]-1,3,4-trimethyl-3,4-dihydropyrrol-1-ium?
The InChIKey is OMCOTYKGOZRPQY-GZHWZHKCSA-N. The full InChI is InChI=1S/C20H34N/c1-15-16(2)18(12-14-20(6,7)8)21(9)17(15)11-10-13-19(3,4)5/h10-16H,1-9H3/q+1/b13-10+,14-12+,17-11+.
What are the key properties of (5E)-2-[(E)-3,3-dimethylbut-1-enyl]-5-[(E)-4,4-dimethylpent-2-enylidene]-1,3,4-trimethyl-3,4-dihydropyrrol-1-ium?
(5E)-2-[(E)-3,3-dimethylbut-1-enyl]-5-[(E)-4,4-dimethylpent-2-enylidene]-1,3,4-trimethyl-3,4-dihydropyrrol-1-ium has a molecular weight of 288.50 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-[(E)-3,3-dimethylbut-1-enyl]-5-[(E)-4,4-dimethylpent-2-enylidene]-1,3,4-trimethyl-3,4-dihydropyrrol-1-ium is sourced from PubChem (CID 157221999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).