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

C23H48N2+2 — CID 118511756

IUPAC1-[5-(3,4-dimethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-dimethyl-1-propylpyrrolidin-1-ium
SMILESCCC[N+]1(CCCCC[N+]2(CCC)CC(C)C(C)C2)CC(C)C(C)C1
InChIInChI=1S/C23H48N2/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/q+2
InChIKeyDWWASVMBUHZBMI-UHFFFAOYSA-N
MW352.65 g/mol
LogP5.18
Rot. Bonds10

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

1-[5-(3,4-dimethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-dimethyl-1-propylpyrrolidin-1-ium (PubChem CID 118511756) has the molecular formula C23H48N2+2 and a molecular weight of 352.65 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.

Molecular Properties

Compound Name1-[5-(3,4-dimethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-dimethyl-1-propylpyrrolidin-1-ium
PubChem CID118511756
Molecular FormulaC23H48N2+2
Molecular Weight352.65 g/mol
Exact Mass352.38
IUPAC Name1-[5-(3,4-dimethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-dimethyl-1-propylpyrrolidin-1-ium
SMILESCCC[N+]1(CCCCC[N+]2(CCC)CC(C)C(C)C2)CC(C)C(C)C1
InChIInChI=1S/C23H48N2/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/q+2
InChIKeyDWWASVMBUHZBMI-UHFFFAOYSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.65
LogP ≤ 55.18
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-[5-(3,4-dimethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-dimethyl-1-propylpyrrolidin-1-ium?
The IUPAC name of 1-[5-(3,4-dimethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-dimethyl-1-propylpyrrolidin-1-ium (CID 118511756) is 1-[5-(3,4-dimethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-dimethyl-1-propylpyrrolidin-1-ium.
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?
The canonical SMILES for 1-[5-(3,4-dimethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-dimethyl-1-propylpyrrolidin-1-ium is CCC[N+]1(CCCCC[N+]2(CCC)CC(C)C(C)C2)CC(C)C(C)C1.
What is the InChIKey of 1-[5-(3,4-dimethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-dimethyl-1-propylpyrrolidin-1-ium?
The InChIKey is DWWASVMBUHZBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48N2/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/q+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?
1-[5-(3,4-dimethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-dimethyl-1-propylpyrrolidin-1-ium has a molecular weight of 352.65 g/mol, XLogP of 5.18, 10 rotatable bonds, 0 hydrogen bond donors, and 0 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 is sourced from PubChem (CID 118511756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).