1-propyl-1-[6-(1-propylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium

C20H42N2+2 — CID 71247353

IUPAC1-propyl-1-[6-(1-propylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium
SMILESCCC[N+]1(CCCCCC[N+]2(CCC)CCCC2)CCCC1
InChIInChI=1S/C20H42N2/c1-3-13-21(17-9-10-18-21)15-7-5-6-8-16-22(14-4-2)19-11-12-20-22/h3-20H2,1-2H3/q+2
InChIKeyURSSHRMNRCTUTK-UHFFFAOYSA-N
MW310.57 g/mol
LogP4.59
Rot. Bonds11

About 1-propyl-1-[6-(1-propylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium

1-propyl-1-[6-(1-propylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium (PubChem CID 71247353) has the molecular formula C20H42N2+2 and a molecular weight of 310.57 g/mol. Its IUPAC name is 1-propyl-1-[6-(1-propylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-propyl-1-[6-(1-propylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium
PubChem CID71247353
Molecular FormulaC20H42N2+2
Molecular Weight310.57 g/mol
Exact Mass310.33
IUPAC Name1-propyl-1-[6-(1-propylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium
SMILESCCC[N+]1(CCCCCC[N+]2(CCC)CCCC2)CCCC1
InChIInChI=1S/C20H42N2/c1-3-13-21(17-9-10-18-21)15-7-5-6-8-16-22(14-4-2)19-11-12-20-22/h3-20H2,1-2H3/q+2
InChIKeyURSSHRMNRCTUTK-UHFFFAOYSA-N
XLogP4.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.57
LogP ≤ 54.59
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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Related Compounds

1-octadecyl-1-propylpyrrolidin-1-ium
CID 69390349
1-nonyl-1-propylpyrrolidin-1-ium fluoride
CID 171570761
1-decyl-1-propylpiperidin-1-ium
CID 171570313
1-octadecyl-1-[4-(1-octadecylpyrrolidin-1-ium-1-yl)butyl]pyrrolidin-1-ium
CID 122216104
1-hexadecyl-1-pentadecylpyrrolidin-1-ium
CID 69388333
1-heptyl-1-undecylpyrrolidin-1-ium
CID 69393872
1-heptadecyl-1-octadecylpyrrolidin-1-ium
CID 69389776
1-nonadecyl-1-octadecylpyrrolidin-1-ium
CID 69388372
1-dodecyl-1-pentylpyrrolidin-1-ium
CID 69392906
1,1-di(nonadecyl)pyrrolidin-1-ium
CID 69397839
1-dodecyl-1-[6-(1-dodecylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium
CID 102527529
1-butyl-1-heptadecylpyrrolidin-1-ium
CID 69388710

Frequently Asked Questions

What is the IUPAC name of 1-propyl-1-[6-(1-propylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium?
The IUPAC name of 1-propyl-1-[6-(1-propylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium (CID 71247353) is 1-propyl-1-[6-(1-propylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium.
What is the SMILES notation for 1-propyl-1-[6-(1-propylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium?
The canonical SMILES for 1-propyl-1-[6-(1-propylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium is CCC[N+]1(CCCCCC[N+]2(CCC)CCCC2)CCCC1.
What is the InChIKey of 1-propyl-1-[6-(1-propylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium?
The InChIKey is URSSHRMNRCTUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N2/c1-3-13-21(17-9-10-18-21)15-7-5-6-8-16-22(14-4-2)19-11-12-20-22/h3-20H2,1-2H3/q+2.
What are the key properties of 1-propyl-1-[6-(1-propylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium?
1-propyl-1-[6-(1-propylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium has a molecular weight of 310.57 g/mol, XLogP of 4.59, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-1-[6-(1-propylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium is sourced from PubChem (CID 71247353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).