1-[5-(3,4-dimethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-dimethyl-1-propylpyrrolidin-1-ium dihydroxide

C23H50N2O2 — CID 118511761

IUPAC1-[5-(3,4-dimethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-dimethyl-1-propylpyrrolidin-1-ium dihydroxide
SMILESCCC[N+]1(CCCCC[N+]2(CCC)CC(C)C(C)C2)CC(C)C(C)C1.[OH-].[OH-]
InChIInChI=1S/C23H48N2.2H2O/c1-7-12-24(16-20(3)21(4)17-24)14-10-9-11-15-25(13-8-2)18-22(5)23(6)19-25;;/h20-23H,7-19H2,1-6H3;2*1H2/q+2;;/p-2
InChIKeyJJUAOOQONATLEJ-UHFFFAOYSA-L
MW386.67 g/mol
LogP4.83
Rot. Bonds10

About 1-[5-(3,4-dimethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-dimethyl-1-propylpyrrolidin-1-ium dihydroxide

1-[5-(3,4-dimethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-dimethyl-1-propylpyrrolidin-1-ium dihydroxide (PubChem CID 118511761) has the molecular formula C23H50N2O2 and a molecular weight of 386.67 g/mol. Its IUPAC name is 1-[5-(3,4-dimethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-dimethyl-1-propylpyrrolidin-1-ium dihydroxide.

Molecular Properties

Compound Name1-[5-(3,4-dimethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-dimethyl-1-propylpyrrolidin-1-ium dihydroxide
PubChem CID118511761
Molecular FormulaC23H50N2O2
Molecular Weight386.67 g/mol
Exact Mass386.39
IUPAC Name1-[5-(3,4-dimethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-dimethyl-1-propylpyrrolidin-1-ium dihydroxide
SMILESCCC[N+]1(CCCCC[N+]2(CCC)CC(C)C(C)C2)CC(C)C(C)C1.[OH-].[OH-]
InChIInChI=1S/C23H48N2.2H2O/c1-7-12-24(16-20(3)21(4)17-24)14-10-9-11-15-25(13-8-2)18-22(5)23(6)19-25;;/h20-23H,7-19H2,1-6H3;2*1H2/q+2;;/p-2
InChIKeyJJUAOOQONATLEJ-UHFFFAOYSA-L
XLogP4.83
TPSA60.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.67
LogP ≤ 54.83
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-[5-(3,4-dimethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-dimethyl-1-propylpyrrolidin-1-ium dihydroxide?
The IUPAC name of 1-[5-(3,4-dimethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-dimethyl-1-propylpyrrolidin-1-ium dihydroxide (CID 118511761) is 1-[5-(3,4-dimethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-dimethyl-1-propylpyrrolidin-1-ium dihydroxide.
What is the SMILES notation for 1-[5-(3,4-dimethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-dimethyl-1-propylpyrrolidin-1-ium dihydroxide?
The canonical SMILES for 1-[5-(3,4-dimethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-dimethyl-1-propylpyrrolidin-1-ium dihydroxide is CCC[N+]1(CCCCC[N+]2(CCC)CC(C)C(C)C2)CC(C)C(C)C1.[OH-].[OH-].
What is the InChIKey of 1-[5-(3,4-dimethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-dimethyl-1-propylpyrrolidin-1-ium dihydroxide?
The InChIKey is JJUAOOQONATLEJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H48N2.2H2O/c1-7-12-24(16-20(3)21(4)17-24)14-10-9-11-15-25(13-8-2)18-22(5)23(6)19-25;;/h20-23H,7-19H2,1-6H3;2*1H2/q+2;;/p-2.
What are the key properties of 1-[5-(3,4-dimethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-dimethyl-1-propylpyrrolidin-1-ium dihydroxide?
1-[5-(3,4-dimethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-dimethyl-1-propylpyrrolidin-1-ium dihydroxide has a molecular weight of 386.67 g/mol, XLogP of 4.83, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4-dimethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-dimethyl-1-propylpyrrolidin-1-ium dihydroxide is sourced from PubChem (CID 118511761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).