1,1-dimethyl-3,4-bis[2-(1,1,4-trimethylpyrrolidin-1-ium-3-yl)ethyl]pyrrolidin-1-ium;tris(yttrium)

C24H50N3Y3+3 — CID 157236288

IUPAC1,1-dimethyl-3,4-bis[2-(1,1,4-trimethylpyrrolidin-1-ium-3-yl)ethyl]pyrrolidin-1-ium;tris(yttrium)
SMILESCC1C[N+](C)(C)CC1CCC1C[N+](C)(C)CC1CCC1C[N+](C)(C)CC1C.[Y].[Y].[Y]
InChIInChI=1S/C24H50N3.3Y/c1-19-13-25(3,4)15-21(19)9-11-23-17-27(7,8)18-24(23)12-10-22-16-26(5,6)14-20(22)2;;;/h19-24H,9-18H2,1-8H3;;;/q+3;;;
InChIKeyYEAABDZTMNENOA-UHFFFAOYSA-N
MW647.40 g/mol
LogP3.55
Rot. Bonds6

About 1,1-dimethyl-3,4-bis[2-(1,1,4-trimethylpyrrolidin-1-ium-3-yl)ethyl]pyrrolidin-1-ium;tris(yttrium)

1,1-dimethyl-3,4-bis[2-(1,1,4-trimethylpyrrolidin-1-ium-3-yl)ethyl]pyrrolidin-1-ium;tris(yttrium) (PubChem CID 157236288) has the molecular formula C24H50N3Y3+3 and a molecular weight of 647.40 g/mol. Its IUPAC name is 1,1-dimethyl-3,4-bis[2-(1,1,4-trimethylpyrrolidin-1-ium-3-yl)ethyl]pyrrolidin-1-ium;tris(yttrium).

Molecular Properties

Compound Name1,1-dimethyl-3,4-bis[2-(1,1,4-trimethylpyrrolidin-1-ium-3-yl)ethyl]pyrrolidin-1-ium;tris(yttrium)
PubChem CID157236288
Molecular FormulaC24H50N3Y3+3
Molecular Weight647.40 g/mol
Exact Mass647.12
IUPAC Name1,1-dimethyl-3,4-bis[2-(1,1,4-trimethylpyrrolidin-1-ium-3-yl)ethyl]pyrrolidin-1-ium;tris(yttrium)
SMILESCC1C[N+](C)(C)CC1CCC1C[N+](C)(C)CC1CCC1C[N+](C)(C)CC1C.[Y].[Y].[Y]
InChIInChI=1S/C24H50N3.3Y/c1-19-13-25(3,4)15-21(19)9-11-23-17-27(7,8)18-24(23)12-10-22-16-26(5,6)14-20(22)2;;;/h19-24H,9-18H2,1-8H3;;;/q+3;;;
InChIKeyYEAABDZTMNENOA-UHFFFAOYSA-N
XLogP3.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.40
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3,4-bis[2-(1,1,4-trimethylpyrrolidin-1-ium-3-yl)ethyl]pyrrolidin-1-ium;tris(yttrium)?
The IUPAC name of 1,1-dimethyl-3,4-bis[2-(1,1,4-trimethylpyrrolidin-1-ium-3-yl)ethyl]pyrrolidin-1-ium;tris(yttrium) (CID 157236288) is 1,1-dimethyl-3,4-bis[2-(1,1,4-trimethylpyrrolidin-1-ium-3-yl)ethyl]pyrrolidin-1-ium;tris(yttrium).
What is the SMILES notation for 1,1-dimethyl-3,4-bis[2-(1,1,4-trimethylpyrrolidin-1-ium-3-yl)ethyl]pyrrolidin-1-ium;tris(yttrium)?
The canonical SMILES for 1,1-dimethyl-3,4-bis[2-(1,1,4-trimethylpyrrolidin-1-ium-3-yl)ethyl]pyrrolidin-1-ium;tris(yttrium) is CC1C[N+](C)(C)CC1CCC1C[N+](C)(C)CC1CCC1C[N+](C)(C)CC1C.[Y].[Y].[Y].
What is the InChIKey of 1,1-dimethyl-3,4-bis[2-(1,1,4-trimethylpyrrolidin-1-ium-3-yl)ethyl]pyrrolidin-1-ium;tris(yttrium)?
The InChIKey is YEAABDZTMNENOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50N3.3Y/c1-19-13-25(3,4)15-21(19)9-11-23-17-27(7,8)18-24(23)12-10-22-16-26(5,6)14-20(22)2;;;/h19-24H,9-18H2,1-8H3;;;/q+3;;;.
What are the key properties of 1,1-dimethyl-3,4-bis[2-(1,1,4-trimethylpyrrolidin-1-ium-3-yl)ethyl]pyrrolidin-1-ium;tris(yttrium)?
1,1-dimethyl-3,4-bis[2-(1,1,4-trimethylpyrrolidin-1-ium-3-yl)ethyl]pyrrolidin-1-ium;tris(yttrium) has a molecular weight of 647.40 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3,4-bis[2-(1,1,4-trimethylpyrrolidin-1-ium-3-yl)ethyl]pyrrolidin-1-ium;tris(yttrium) is sourced from PubChem (CID 157236288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).