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

C20H44N2O2 — CID 118511769

IUPAC1-ethyl-1-[4-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)butyl]-3,4-dimethylpyrrolidin-1-ium dihydroxide
SMILESCC[N+]1(CCCC[N+]2(CC)CC(C)C(C)C2)CC(C)C(C)C1.[OH-].[OH-]
InChIInChI=1S/C20H42N2.2H2O/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;2*1H2/q+2;;/p-2
InChIKeyCXGWDMRSUQHIIU-UHFFFAOYSA-L
MW344.58 g/mol
LogP3.66
Rot. Bonds7

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

1-ethyl-1-[4-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)butyl]-3,4-dimethylpyrrolidin-1-ium dihydroxide (PubChem CID 118511769) has the molecular formula C20H44N2O2 and a molecular weight of 344.58 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 dihydroxide.

Molecular Properties

Compound Name1-ethyl-1-[4-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)butyl]-3,4-dimethylpyrrolidin-1-ium dihydroxide
PubChem CID118511769
Molecular FormulaC20H44N2O2
Molecular Weight344.58 g/mol
Exact Mass344.34
IUPAC Name1-ethyl-1-[4-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)butyl]-3,4-dimethylpyrrolidin-1-ium dihydroxide
SMILESCC[N+]1(CCCC[N+]2(CC)CC(C)C(C)C2)CC(C)C(C)C1.[OH-].[OH-]
InChIInChI=1S/C20H42N2.2H2O/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;2*1H2/q+2;;/p-2
InChIKeyCXGWDMRSUQHIIU-UHFFFAOYSA-L
XLogP3.66
TPSA60.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.58
LogP ≤ 53.66
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'}

Analyze 1-ethyl-1-[4-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)butyl]-3,4-dimethylpyrrolidin-1-ium dihydroxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 71271959
CID 71271959
CID 90242024
CID 90242024
CID 90242025
CID 90242025
CID 90242089
CID 90242089
CID 90242283
CID 90242283
CID 90245497
CID 90245497
CID 90245498
CID 90245498
CID 118511756
CID 118511756
CID 118511761
CID 118511761
CID 118511766
CID 118511766
CID 118511779
CID 118511779
CID 118511784
CID 118511784

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 dihydroxide?
The IUPAC name of 1-ethyl-1-[4-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)butyl]-3,4-dimethylpyrrolidin-1-ium dihydroxide (CID 118511769) is 1-ethyl-1-[4-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)butyl]-3,4-dimethylpyrrolidin-1-ium dihydroxide.
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 dihydroxide?
The canonical SMILES for 1-ethyl-1-[4-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)butyl]-3,4-dimethylpyrrolidin-1-ium dihydroxide is CC[N+]1(CCCC[N+]2(CC)CC(C)C(C)C2)CC(C)C(C)C1.[OH-].[OH-].
What is the InChIKey of 1-ethyl-1-[4-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)butyl]-3,4-dimethylpyrrolidin-1-ium dihydroxide?
The InChIKey is CXGWDMRSUQHIIU-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H42N2.2H2O/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;2*1H2/q+2;;/p-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 dihydroxide?
1-ethyl-1-[4-(1-ethyl-3,4-dimethylpyrrolidin-1-ium-1-yl)butyl]-3,4-dimethylpyrrolidin-1-ium dihydroxide has a molecular weight of 344.58 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 2 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 dihydroxide is sourced from PubChem (CID 118511769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).