2,5-di(propan-2-yl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-5-ium

C13H27N2+ — CID 118546819

IUPAC2,5-di(propan-2-yl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-5-ium
SMILESCC(C)C1CC[N+]2(C(C)C)CCCC2N1
InChIInChI=1S/C13H27N2/c1-10(2)12-7-9-15(11(3)4)8-5-6-13(15)14-12/h10-14H,5-9H2,1-4H3/q+1
InChIKeyWMWBIJFPDMISKF-UHFFFAOYSA-N
MW211.37 g/mol
LogP2.35
Rot. Bonds2

About 2,5-di(propan-2-yl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-5-ium

2,5-di(propan-2-yl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-5-ium (PubChem CID 118546819) has the molecular formula C13H27N2+ and a molecular weight of 211.37 g/mol. Its IUPAC name is 2,5-di(propan-2-yl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-5-ium.

Molecular Properties

Compound Name2,5-di(propan-2-yl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-5-ium
PubChem CID118546819
Molecular FormulaC13H27N2+
Molecular Weight211.37 g/mol
Exact Mass211.22
IUPAC Name2,5-di(propan-2-yl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-5-ium
SMILESCC(C)C1CC[N+]2(C(C)C)CCCC2N1
InChIInChI=1S/C13H27N2/c1-10(2)12-7-9-15(11(3)4)8-5-6-13(15)14-12/h10-14H,5-9H2,1-4H3/q+1
InChIKeyWMWBIJFPDMISKF-UHFFFAOYSA-N
XLogP2.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,5-di(propan-2-yl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-5-ium?
The IUPAC name of 2,5-di(propan-2-yl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-5-ium (CID 118546819) is 2,5-di(propan-2-yl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-5-ium.
What is the SMILES notation for 2,5-di(propan-2-yl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-5-ium?
The canonical SMILES for 2,5-di(propan-2-yl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-5-ium is CC(C)C1CC[N+]2(C(C)C)CCCC2N1.
What is the InChIKey of 2,5-di(propan-2-yl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-5-ium?
The InChIKey is WMWBIJFPDMISKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N2/c1-10(2)12-7-9-15(11(3)4)8-5-6-13(15)14-12/h10-14H,5-9H2,1-4H3/q+1.
What are the key properties of 2,5-di(propan-2-yl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-5-ium?
2,5-di(propan-2-yl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-5-ium has a molecular weight of 211.37 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-di(propan-2-yl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidin-5-ium is sourced from PubChem (CID 118546819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).