1,1-dipropyl-4-(1-propylpyrrolidin-1-ium-1-yl)piperidin-1-ium

C18H38N2+2 — CID 58005050

IUPAC1,1-dipropyl-4-(1-propylpyrrolidin-1-ium-1-yl)piperidin-1-ium
SMILESCCC[N+]1(CCC)CCC([N+]2(CCC)CCCC2)CC1
InChIInChI=1S/C18H38N2/c1-4-11-19(12-5-2)16-9-18(10-17-19)20(13-6-3)14-7-8-15-20/h18H,4-17H2,1-3H3/q+2
InChIKeyKKLKQWSUFKRXPM-UHFFFAOYSA-N
MW282.52 g/mol
LogP3.81
Rot. Bonds7

About 1,1-dipropyl-4-(1-propylpyrrolidin-1-ium-1-yl)piperidin-1-ium

1,1-dipropyl-4-(1-propylpyrrolidin-1-ium-1-yl)piperidin-1-ium (PubChem CID 58005050) has the molecular formula C18H38N2+2 and a molecular weight of 282.52 g/mol. Its IUPAC name is 1,1-dipropyl-4-(1-propylpyrrolidin-1-ium-1-yl)piperidin-1-ium.

Molecular Properties

Compound Name1,1-dipropyl-4-(1-propylpyrrolidin-1-ium-1-yl)piperidin-1-ium
PubChem CID58005050
Molecular FormulaC18H38N2+2
Molecular Weight282.52 g/mol
Exact Mass282.30
IUPAC Name1,1-dipropyl-4-(1-propylpyrrolidin-1-ium-1-yl)piperidin-1-ium
SMILESCCC[N+]1(CCC)CCC([N+]2(CCC)CCCC2)CC1
InChIInChI=1S/C18H38N2/c1-4-11-19(12-5-2)16-9-18(10-17-19)20(13-6-3)14-7-8-15-20/h18H,4-17H2,1-3H3/q+2
InChIKeyKKLKQWSUFKRXPM-UHFFFAOYSA-N
XLogP3.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.52
LogP ≤ 53.81
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 1,1-dipropyl-4-(1-propylpyrrolidin-1-ium-1-yl)piperidin-1-ium?
The IUPAC name of 1,1-dipropyl-4-(1-propylpyrrolidin-1-ium-1-yl)piperidin-1-ium (CID 58005050) is 1,1-dipropyl-4-(1-propylpyrrolidin-1-ium-1-yl)piperidin-1-ium.
What is the SMILES notation for 1,1-dipropyl-4-(1-propylpyrrolidin-1-ium-1-yl)piperidin-1-ium?
The canonical SMILES for 1,1-dipropyl-4-(1-propylpyrrolidin-1-ium-1-yl)piperidin-1-ium is CCC[N+]1(CCC)CCC([N+]2(CCC)CCCC2)CC1.
What is the InChIKey of 1,1-dipropyl-4-(1-propylpyrrolidin-1-ium-1-yl)piperidin-1-ium?
The InChIKey is KKLKQWSUFKRXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N2/c1-4-11-19(12-5-2)16-9-18(10-17-19)20(13-6-3)14-7-8-15-20/h18H,4-17H2,1-3H3/q+2.
What are the key properties of 1,1-dipropyl-4-(1-propylpyrrolidin-1-ium-1-yl)piperidin-1-ium?
1,1-dipropyl-4-(1-propylpyrrolidin-1-ium-1-yl)piperidin-1-ium has a molecular weight of 282.52 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dipropyl-4-(1-propylpyrrolidin-1-ium-1-yl)piperidin-1-ium is sourced from PubChem (CID 58005050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).