1-[4-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)butyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide

C26H56N2O2 — CID 118511766

IUPAC1-[4-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)butyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide
SMILESCCC[N+]1(CCCC[N+]2(CCC)CC(CC)C(CC)C2)CC(CC)C(CC)C1.[OH-].[OH-]
InChIInChI=1S/C26H54N2.2H2O/c1-7-15-27(19-23(9-3)24(10-4)20-27)17-13-14-18-28(16-8-2)21-25(11-5)26(12-6)22-28;;/h23-26H,7-22H2,1-6H3;2*1H2/q+2;;/p-2
InChIKeyZXORRGUKSRTBNK-UHFFFAOYSA-L
MW428.75 g/mol
LogP6.00
Rot. Bonds13

About 1-[4-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)butyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide

1-[4-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)butyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide (PubChem CID 118511766) has the molecular formula C26H56N2O2 and a molecular weight of 428.75 g/mol. Its IUPAC name is 1-[4-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)butyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide.

Molecular Properties

Compound Name1-[4-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)butyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide
PubChem CID118511766
Molecular FormulaC26H56N2O2
Molecular Weight428.75 g/mol
Exact Mass428.43
IUPAC Name1-[4-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)butyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide
SMILESCCC[N+]1(CCCC[N+]2(CCC)CC(CC)C(CC)C2)CC(CC)C(CC)C1.[OH-].[OH-]
InChIInChI=1S/C26H54N2.2H2O/c1-7-15-27(19-23(9-3)24(10-4)20-27)17-13-14-18-28(16-8-2)21-25(11-5)26(12-6)22-28;;/h23-26H,7-22H2,1-6H3;2*1H2/q+2;;/p-2
InChIKeyZXORRGUKSRTBNK-UHFFFAOYSA-L
XLogP6.00
TPSA60.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.75
LogP ≤ 56.00
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-[4-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)butyl]-3,4-diethyl-1-propylpyrrolidin-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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)butyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide?
The IUPAC name of 1-[4-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)butyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide (CID 118511766) is 1-[4-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)butyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide.
What is the SMILES notation for 1-[4-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)butyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide?
The canonical SMILES for 1-[4-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)butyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide is CCC[N+]1(CCCC[N+]2(CCC)CC(CC)C(CC)C2)CC(CC)C(CC)C1.[OH-].[OH-].
What is the InChIKey of 1-[4-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)butyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide?
The InChIKey is ZXORRGUKSRTBNK-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H54N2.2H2O/c1-7-15-27(19-23(9-3)24(10-4)20-27)17-13-14-18-28(16-8-2)21-25(11-5)26(12-6)22-28;;/h23-26H,7-22H2,1-6H3;2*1H2/q+2;;/p-2.
What are the key properties of 1-[4-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)butyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide?
1-[4-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)butyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide has a molecular weight of 428.75 g/mol, XLogP of 6.00, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)butyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide is sourced from PubChem (CID 118511766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).