5-(4-ethenyl-2-methylbenzene-5-id-1-yl)-1-methyl-3,4-dihydro-2H-pyrrol-1-ium;henicosakis(yttrium)

C14H16NY21- — CID 158525456

IUPAC5-(4-ethenyl-2-methylbenzene-5-id-1-yl)-1-methyl-3,4-dihydro-2H-pyrrol-1-ium;henicosakis(yttrium)
SMILES[H]/[C-]=C/c1[c-]cc(C2=[N+](C)CCC2)c(C)c1.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C14H16N.21Y/c1-4-12-7-8-13(11(2)10-12)14-6-5-9-15(14)3;;;;;;;;;;;;;;;;;;;;;/h1,4,8,10H,5-6,9H2,2-3H3;;;;;;;;;;;;;;;;;;;;;/q-1;;;;;;;;;;;;;;;;;;;;;
InChIKeyNBGOHUJYWVPVNU-UHFFFAOYSA-N
MW2065.31 g/mol
LogP2.41
Rot. Bonds2

About 5-(4-ethenyl-2-methylbenzene-5-id-1-yl)-1-methyl-3,4-dihydro-2H-pyrrol-1-ium;henicosakis(yttrium)

5-(4-ethenyl-2-methylbenzene-5-id-1-yl)-1-methyl-3,4-dihydro-2H-pyrrol-1-ium;henicosakis(yttrium) (PubChem CID 158525456) has the molecular formula C14H16NY21- and a molecular weight of 2065.31 g/mol. Its IUPAC name is 5-(4-ethenyl-2-methylbenzene-5-id-1-yl)-1-methyl-3,4-dihydro-2H-pyrrol-1-ium;henicosakis(yttrium).

Molecular Properties

Compound Name5-(4-ethenyl-2-methylbenzene-5-id-1-yl)-1-methyl-3,4-dihydro-2H-pyrrol-1-ium;henicosakis(yttrium)
PubChem CID158525456
Molecular FormulaC14H16NY21-
Molecular Weight2065.31 g/mol
Exact Mass2065.15
IUPAC Name5-(4-ethenyl-2-methylbenzene-5-id-1-yl)-1-methyl-3,4-dihydro-2H-pyrrol-1-ium;henicosakis(yttrium)
SMILES[H]/[C-]=C/c1[c-]cc(C2=[N+](C)CCC2)c(C)c1.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C14H16N.21Y/c1-4-12-7-8-13(11(2)10-12)14-6-5-9-15(14)3;;;;;;;;;;;;;;;;;;;;;/h1,4,8,10H,5-6,9H2,2-3H3;;;;;;;;;;;;;;;;;;;;;/q-1;;;;;;;;;;;;;;;;;;;;;
InChIKeyNBGOHUJYWVPVNU-UHFFFAOYSA-N
XLogP2.41
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5002065.31
LogP ≤ 52.41
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'}

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Related Compounds

6,8-dihydro-7-methyl-2H-pyrrolo[3,4-e]benzimidazole
CID 19425983
2,3-Dihydrocyclopenta[f]indole
CID 53788449
1,2-Dihydrocyclopenta[e]indole
CID 57781253
1,4-dimethyl-2H-indol-1-ium
CID 60119061
1,2,3,4-tetramethyl-2H-indol-1-ium iodide
CID 87401852
1,4-dimethyl-2H-indol-1-ium;ethane
CID 90707503
1-methyl-4,6,8,9-tetrahydro-3H-pyrido[2,1-a]isoindol-5-ium
CID 91110202
2-Methyl-2-azoniabicyclo[2.2.1]hepta-1,4(7)-diene
CID 91142984
3,7-dihydro-2H-indole
CID 101383898
(5Z)-6-[(Z)-but-1-enyl]-5-prop-2-enylidene-3,4-dihydro-2H-pyridine
CID 123975465
2-pentyl-2H-indole
CID 141819609
ethane;3-methyl-5,6-dihydro-1H-isoindole
CID 143453366

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethenyl-2-methylbenzene-5-id-1-yl)-1-methyl-3,4-dihydro-2H-pyrrol-1-ium;henicosakis(yttrium)?
The IUPAC name of 5-(4-ethenyl-2-methylbenzene-5-id-1-yl)-1-methyl-3,4-dihydro-2H-pyrrol-1-ium;henicosakis(yttrium) (CID 158525456) is 5-(4-ethenyl-2-methylbenzene-5-id-1-yl)-1-methyl-3,4-dihydro-2H-pyrrol-1-ium;henicosakis(yttrium).
What is the SMILES notation for 5-(4-ethenyl-2-methylbenzene-5-id-1-yl)-1-methyl-3,4-dihydro-2H-pyrrol-1-ium;henicosakis(yttrium)?
The canonical SMILES for 5-(4-ethenyl-2-methylbenzene-5-id-1-yl)-1-methyl-3,4-dihydro-2H-pyrrol-1-ium;henicosakis(yttrium) is [H]/[C-]=C/c1[c-]cc(C2=[N+](C)CCC2)c(C)c1.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].
What is the InChIKey of 5-(4-ethenyl-2-methylbenzene-5-id-1-yl)-1-methyl-3,4-dihydro-2H-pyrrol-1-ium;henicosakis(yttrium)?
The InChIKey is NBGOHUJYWVPVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N.21Y/c1-4-12-7-8-13(11(2)10-12)14-6-5-9-15(14)3;;;;;;;;;;;;;;;;;;;;;/h1,4,8,10H,5-6,9H2,2-3H3;;;;;;;;;;;;;;;;;;;;;/q-1;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of 5-(4-ethenyl-2-methylbenzene-5-id-1-yl)-1-methyl-3,4-dihydro-2H-pyrrol-1-ium;henicosakis(yttrium)?
5-(4-ethenyl-2-methylbenzene-5-id-1-yl)-1-methyl-3,4-dihydro-2H-pyrrol-1-ium;henicosakis(yttrium) has a molecular weight of 2065.31 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethenyl-2-methylbenzene-5-id-1-yl)-1-methyl-3,4-dihydro-2H-pyrrol-1-ium;henicosakis(yttrium) is sourced from PubChem (CID 158525456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).