1-ethyl-1-[6-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)hexyl]-3,4-dimethylpyrrolidin-1-ium dihydroxide

C22H48N2O2 — CID 90242024

IUPAC1-ethyl-1-[6-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)hexyl]-3,4-dimethylpyrrolidin-1-ium dihydroxide
SMILESCC[N+]1(CCCCCC[N+]2(CC)CC(C)C(C)C2)CC(C)C(C)C1.[OH-].[OH-]
InChIInChI=1S/C22H46N2.2H2O/c1-7-23(15-19(3)20(4)16-23)13-11-9-10-12-14-24(8-2)17-21(5)22(6)18-24;;/h19-22H,7-18H2,1-6H3;2*1H2/q+2;;/p-2
InChIKeyLMAGLBGURKTUAH-UHFFFAOYSA-L
MW372.64 g/mol
LogP4.44
Rot. Bonds9

About 1-ethyl-1-[6-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)hexyl]-3,4-dimethylpyrrolidin-1-ium dihydroxide

1-ethyl-1-[6-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)hexyl]-3,4-dimethylpyrrolidin-1-ium dihydroxide (PubChem CID 90242024) has the molecular formula C22H48N2O2 and a molecular weight of 372.64 g/mol. Its IUPAC name is 1-ethyl-1-[6-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)hexyl]-3,4-dimethylpyrrolidin-1-ium dihydroxide.

Molecular Properties

Compound Name1-ethyl-1-[6-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)hexyl]-3,4-dimethylpyrrolidin-1-ium dihydroxide
PubChem CID90242024
Molecular FormulaC22H48N2O2
Molecular Weight372.64 g/mol
Exact Mass372.37
IUPAC Name1-ethyl-1-[6-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)hexyl]-3,4-dimethylpyrrolidin-1-ium dihydroxide
SMILESCC[N+]1(CCCCCC[N+]2(CC)CC(C)C(C)C2)CC(C)C(C)C1.[OH-].[OH-]
InChIInChI=1S/C22H46N2.2H2O/c1-7-23(15-19(3)20(4)16-23)13-11-9-10-12-14-24(8-2)17-21(5)22(6)18-24;;/h19-22H,7-18H2,1-6H3;2*1H2/q+2;;/p-2
InChIKeyLMAGLBGURKTUAH-UHFFFAOYSA-L
XLogP4.44
TPSA60.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.64
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[6-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)hexyl]-3,4-dimethylpyrrolidin-1-ium dihydroxide?
The IUPAC name of 1-ethyl-1-[6-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)hexyl]-3,4-dimethylpyrrolidin-1-ium dihydroxide (CID 90242024) is 1-ethyl-1-[6-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)hexyl]-3,4-dimethylpyrrolidin-1-ium dihydroxide.
What is the SMILES notation for 1-ethyl-1-[6-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)hexyl]-3,4-dimethylpyrrolidin-1-ium dihydroxide?
The canonical SMILES for 1-ethyl-1-[6-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)hexyl]-3,4-dimethylpyrrolidin-1-ium dihydroxide is CC[N+]1(CCCCCC[N+]2(CC)CC(C)C(C)C2)CC(C)C(C)C1.[OH-].[OH-].
What is the InChIKey of 1-ethyl-1-[6-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)hexyl]-3,4-dimethylpyrrolidin-1-ium dihydroxide?
The InChIKey is LMAGLBGURKTUAH-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H46N2.2H2O/c1-7-23(15-19(3)20(4)16-23)13-11-9-10-12-14-24(8-2)17-21(5)22(6)18-24;;/h19-22H,7-18H2,1-6H3;2*1H2/q+2;;/p-2.
What are the key properties of 1-ethyl-1-[6-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)hexyl]-3,4-dimethylpyrrolidin-1-ium dihydroxide?
1-ethyl-1-[6-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)hexyl]-3,4-dimethylpyrrolidin-1-ium dihydroxide has a molecular weight of 372.64 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[6-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)hexyl]-3,4-dimethylpyrrolidin-1-ium dihydroxide is sourced from PubChem (CID 90242024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).