5-butyl-2-[(3-ethyl-2-methylcyclopenta-2,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium;carbanide;ethane;methane;undecakis(yttrium)

C25H50NY11- — CID 162270186

IUPAC5-butyl-2-[(3-ethyl-2-methylcyclopenta-2,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium;carbanide;ethane;methane;undecakis(yttrium)
SMILESC.C.CC.CC.[CH2-]CC1=C(C)C(CC2=[N+](C)C(CCCC)=CC2)C=C1.[CH3-].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C18H27N.2C2H6.2CH4.CH3.11Y/c1-5-7-8-17-11-12-18(19(17)4)13-16-10-9-15(6-2)14(16)3;2*1-2;;;;;;;;;;;;;;/h9-11,16H,2,5-8,12-13H2,1,3-4H3;2*1-2H3;2*1H4;1H3;;;;;;;;;;;/q;;;;;-1;;;;;;;;;;;
InChIKeyRMHZWFLTWWQQMQ-UHFFFAOYSA-N
MW1342.65 g/mol
LogP8.41
Rot. Bonds6

About 5-butyl-2-[(3-ethyl-2-methylcyclopenta-2,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium;carbanide;ethane;methane;undecakis(yttrium)

5-butyl-2-[(3-ethyl-2-methylcyclopenta-2,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium;carbanide;ethane;methane;undecakis(yttrium) (PubChem CID 162270186) has the molecular formula C25H50NY11- and a molecular weight of 1342.65 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;carbanide;ethane;methane;undecakis(yttrium).

Molecular Properties

Compound Name5-butyl-2-[(3-ethyl-2-methylcyclopenta-2,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium;carbanide;ethane;methane;undecakis(yttrium)
PubChem CID162270186
Molecular FormulaC25H50NY11-
Molecular Weight1342.65 g/mol
Exact Mass1342.36
IUPAC Name5-butyl-2-[(3-ethyl-2-methylcyclopenta-2,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium;carbanide;ethane;methane;undecakis(yttrium)
SMILESC.C.CC.CC.[CH2-]CC1=C(C)C(CC2=[N+](C)C(CCCC)=CC2)C=C1.[CH3-].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C18H27N.2C2H6.2CH4.CH3.11Y/c1-5-7-8-17-11-12-18(19(17)4)13-16-10-9-15(6-2)14(16)3;2*1-2;;;;;;;;;;;;;;/h9-11,16H,2,5-8,12-13H2,1,3-4H3;2*1-2H3;2*1H4;1H3;;;;;;;;;;;/q;;;;;-1;;;;;;;;;;;
InChIKeyRMHZWFLTWWQQMQ-UHFFFAOYSA-N
XLogP8.41
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001342.65
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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;carbanide;ethane;methane;undecakis(yttrium) with MolForge

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Launch Full Analysis

Related Compounds

(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
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-butyl-2-[(3-ethyl-2-methylcyclopenta-2,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium
CID 162270187
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;carbanide;ethane;methane;undecakis(yttrium)?
The IUPAC name of 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) is 5-butyl-2-[(3-ethyl-2-methylcyclopenta-2,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium;carbanide;ethane;methane;undecakis(yttrium).
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;carbanide;ethane;methane;undecakis(yttrium)?
The canonical SMILES for 5-butyl-2-[(3-ethyl-2-methylcyclopenta-2,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium;carbanide;ethane;methane;undecakis(yttrium) is C.C.CC.CC.[CH2-]CC1=C(C)C(CC2=[N+](C)C(CCCC)=CC2)C=C1.[CH3-].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].
What is the InChIKey of 5-butyl-2-[(3-ethyl-2-methylcyclopenta-2,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium;carbanide;ethane;methane;undecakis(yttrium)?
The InChIKey is RMHZWFLTWWQQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N.2C2H6.2CH4.CH3.11Y/c1-5-7-8-17-11-12-18(19(17)4)13-16-10-9-15(6-2)14(16)3;2*1-2;;;;;;;;;;;;;;/h9-11,16H,2,5-8,12-13H2,1,3-4H3;2*1-2H3;2*1H4;1H3;;;;;;;;;;;/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;carbanide;ethane;methane;undecakis(yttrium)?
5-butyl-2-[(3-ethyl-2-methylcyclopenta-2,4-dien-1-yl)methyl]-1-methyl-3H-pyrrol-1-ium;carbanide;ethane;methane;undecakis(yttrium) has a molecular weight of 1342.65 g/mol, XLogP of 8.41, 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;carbanide;ethane;methane;undecakis(yttrium) is sourced from PubChem (CID 162270186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).