1-butyl-1-[3-(1-butylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium

C19H40N2+2 — CID 67973040

IUPAC1-butyl-1-[3-(1-butylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium
SMILESCCCC[N+]1(CCC[N+]2(CCCC)CCCC2)CCCC1
InChIInChI=1S/C19H40N2/c1-3-5-12-20(14-7-8-15-20)18-11-19-21(13-6-4-2)16-9-10-17-21/h3-19H2,1-2H3/q+2
InChIKeyUPBFEYUBHOGWME-UHFFFAOYSA-N
MW296.54 g/mol
LogP4.20
Rot. Bonds10

About 1-butyl-1-[3-(1-butylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium

1-butyl-1-[3-(1-butylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium (PubChem CID 67973040) has the molecular formula C19H40N2+2 and a molecular weight of 296.54 g/mol. Its IUPAC name is 1-butyl-1-[3-(1-butylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-butyl-1-[3-(1-butylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium
PubChem CID67973040
Molecular FormulaC19H40N2+2
Molecular Weight296.54 g/mol
Exact Mass296.32
IUPAC Name1-butyl-1-[3-(1-butylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium
SMILESCCCC[N+]1(CCC[N+]2(CCCC)CCCC2)CCCC1
InChIInChI=1S/C19H40N2/c1-3-5-12-20(14-7-8-15-20)18-11-19-21(13-6-4-2)16-9-10-17-21/h3-19H2,1-2H3/q+2
InChIKeyUPBFEYUBHOGWME-UHFFFAOYSA-N
XLogP4.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.54
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-[3-(1-butylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium?
The IUPAC name of 1-butyl-1-[3-(1-butylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium (CID 67973040) is 1-butyl-1-[3-(1-butylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium.
What is the SMILES notation for 1-butyl-1-[3-(1-butylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium?
The canonical SMILES for 1-butyl-1-[3-(1-butylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium is CCCC[N+]1(CCC[N+]2(CCCC)CCCC2)CCCC1.
What is the InChIKey of 1-butyl-1-[3-(1-butylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium?
The InChIKey is UPBFEYUBHOGWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N2/c1-3-5-12-20(14-7-8-15-20)18-11-19-21(13-6-4-2)16-9-10-17-21/h3-19H2,1-2H3/q+2.
What are the key properties of 1-butyl-1-[3-(1-butylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium?
1-butyl-1-[3-(1-butylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium has a molecular weight of 296.54 g/mol, XLogP of 4.20, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[3-(1-butylpyrrolidin-1-ium-1-yl)propyl]pyrrolidin-1-ium is sourced from PubChem (CID 67973040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).