2,7,8-triethyl-3-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-5-azoniaspiro[4.4]nonane

C24H48N2+2 — CID 58224449

IUPAC2,7,8-triethyl-3-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-5-azoniaspiro[4.4]nonane
SMILESCCC1C[N+](C)(C)CC1CCC1C[N+]2(CC(CC)C(CC)C2)CC1CC
InChIInChI=1S/C24H48N2/c1-7-19-13-25(5,6)14-23(19)11-12-24-18-26(17-22(24)10-4)15-20(8-2)21(9-3)16-26/h19-24H,7-18H2,1-6H3/q+2
InChIKeyXUYVOSIGYXMPNJ-UHFFFAOYSA-N
MW364.66 g/mol
LogP5.04
Rot. Bonds7

About 2,7,8-triethyl-3-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-5-azoniaspiro[4.4]nonane

2,7,8-triethyl-3-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-5-azoniaspiro[4.4]nonane (PubChem CID 58224449) has the molecular formula C24H48N2+2 and a molecular weight of 364.66 g/mol. Its IUPAC name is 2,7,8-triethyl-3-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-5-azoniaspiro[4.4]nonane.

Molecular Properties

Compound Name2,7,8-triethyl-3-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-5-azoniaspiro[4.4]nonane
PubChem CID58224449
Molecular FormulaC24H48N2+2
Molecular Weight364.66 g/mol
Exact Mass364.38
IUPAC Name2,7,8-triethyl-3-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-5-azoniaspiro[4.4]nonane
SMILESCCC1C[N+](C)(C)CC1CCC1C[N+]2(CC(CC)C(CC)C2)CC1CC
InChIInChI=1S/C24H48N2/c1-7-19-13-25(5,6)14-23(19)11-12-24-18-26(17-22(24)10-4)15-20(8-2)21(9-3)16-26/h19-24H,7-18H2,1-6H3/q+2
InChIKeyXUYVOSIGYXMPNJ-UHFFFAOYSA-N
XLogP5.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.66
LogP ≤ 55.04
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 2,7,8-triethyl-3-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-5-azoniaspiro[4.4]nonane?
The IUPAC name of 2,7,8-triethyl-3-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-5-azoniaspiro[4.4]nonane (CID 58224449) is 2,7,8-triethyl-3-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-5-azoniaspiro[4.4]nonane.
What is the SMILES notation for 2,7,8-triethyl-3-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-5-azoniaspiro[4.4]nonane?
The canonical SMILES for 2,7,8-triethyl-3-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-5-azoniaspiro[4.4]nonane is CCC1C[N+](C)(C)CC1CCC1C[N+]2(CC(CC)C(CC)C2)CC1CC.
What is the InChIKey of 2,7,8-triethyl-3-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-5-azoniaspiro[4.4]nonane?
The InChIKey is XUYVOSIGYXMPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48N2/c1-7-19-13-25(5,6)14-23(19)11-12-24-18-26(17-22(24)10-4)15-20(8-2)21(9-3)16-26/h19-24H,7-18H2,1-6H3/q+2.
What are the key properties of 2,7,8-triethyl-3-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-5-azoniaspiro[4.4]nonane?
2,7,8-triethyl-3-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-5-azoniaspiro[4.4]nonane has a molecular weight of 364.66 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,8-triethyl-3-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-5-azoniaspiro[4.4]nonane is sourced from PubChem (CID 58224449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).