1-ethyl-1-[4-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)butyl]-3,4-dimethylpyrrolidin-1-ium

C20H42N2+2 — CID 90245497

IUPAC1-ethyl-1-[4-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)butyl]-3,4-dimethylpyrrolidin-1-ium
SMILESCC[N+]1(CCCC[N+]2(CC)CC(C)C(C)C2)CC(C)C(C)C1
InChIInChI=1S/C20H42N2/c1-7-21(13-17(3)18(4)14-21)11-9-10-12-22(8-2)15-19(5)20(6)16-22/h17-20H,7-16H2,1-6H3/q+2
InChIKeyTYTIXRSRAOLMAQ-UHFFFAOYSA-N
MW310.57 g/mol
LogP4.01
Rot. Bonds7

About 1-ethyl-1-[4-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)butyl]-3,4-dimethylpyrrolidin-1-ium

1-ethyl-1-[4-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)butyl]-3,4-dimethylpyrrolidin-1-ium (PubChem CID 90245497) has the molecular formula C20H42N2+2 and a molecular weight of 310.57 g/mol. Its IUPAC name is 1-ethyl-1-[4-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)butyl]-3,4-dimethylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-ethyl-1-[4-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)butyl]-3,4-dimethylpyrrolidin-1-ium
PubChem CID90245497
Molecular FormulaC20H42N2+2
Molecular Weight310.57 g/mol
Exact Mass310.33
IUPAC Name1-ethyl-1-[4-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)butyl]-3,4-dimethylpyrrolidin-1-ium
SMILESCC[N+]1(CCCC[N+]2(CC)CC(C)C(C)C2)CC(C)C(C)C1
InChIInChI=1S/C20H42N2/c1-7-21(13-17(3)18(4)14-21)11-9-10-12-22(8-2)15-19(5)20(6)16-22/h17-20H,7-16H2,1-6H3/q+2
InChIKeyTYTIXRSRAOLMAQ-UHFFFAOYSA-N
XLogP4.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.57
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[4-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)butyl]-3,4-dimethylpyrrolidin-1-ium?
The IUPAC name of 1-ethyl-1-[4-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)butyl]-3,4-dimethylpyrrolidin-1-ium (CID 90245497) is 1-ethyl-1-[4-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)butyl]-3,4-dimethylpyrrolidin-1-ium.
What is the SMILES notation for 1-ethyl-1-[4-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)butyl]-3,4-dimethylpyrrolidin-1-ium?
The canonical SMILES for 1-ethyl-1-[4-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)butyl]-3,4-dimethylpyrrolidin-1-ium is CC[N+]1(CCCC[N+]2(CC)CC(C)C(C)C2)CC(C)C(C)C1.
What is the InChIKey of 1-ethyl-1-[4-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)butyl]-3,4-dimethylpyrrolidin-1-ium?
The InChIKey is TYTIXRSRAOLMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N2/c1-7-21(13-17(3)18(4)14-21)11-9-10-12-22(8-2)15-19(5)20(6)16-22/h17-20H,7-16H2,1-6H3/q+2.
What are the key properties of 1-ethyl-1-[4-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)butyl]-3,4-dimethylpyrrolidin-1-ium?
1-ethyl-1-[4-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)butyl]-3,4-dimethylpyrrolidin-1-ium has a molecular weight of 310.57 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[4-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)butyl]-3,4-dimethylpyrrolidin-1-ium is sourced from PubChem (CID 90245497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).