4,6-di(propan-2-yl)-1,2,3,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-ium

C12H21N2+ — CID 118240887

IUPAC4,6-di(propan-2-yl)-1,2,3,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-ium
SMILESCC(C)C1=C[N+](C(C)C)=C2CCNC12
InChIInChI=1S/C12H21N2/c1-8(2)10-7-14(9(3)4)11-5-6-13-12(10)11/h7-9,12-13H,5-6H2,1-4H3/q+1
InChIKeyJAZZVEWRTCKKKJ-UHFFFAOYSA-N
MW193.31 g/mol
LogP1.76
Rot. Bonds2

About 4,6-di(propan-2-yl)-1,2,3,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-ium

4,6-di(propan-2-yl)-1,2,3,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-ium (PubChem CID 118240887) has the molecular formula C12H21N2+ and a molecular weight of 193.31 g/mol. Its IUPAC name is 4,6-di(propan-2-yl)-1,2,3,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-ium.

Molecular Properties

Compound Name4,6-di(propan-2-yl)-1,2,3,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-ium
PubChem CID118240887
Molecular FormulaC12H21N2+
Molecular Weight193.31 g/mol
Exact Mass193.17
IUPAC Name4,6-di(propan-2-yl)-1,2,3,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-ium
SMILESCC(C)C1=C[N+](C(C)C)=C2CCNC12
InChIInChI=1S/C12H21N2/c1-8(2)10-7-14(9(3)4)11-5-6-13-12(10)11/h7-9,12-13H,5-6H2,1-4H3/q+1
InChIKeyJAZZVEWRTCKKKJ-UHFFFAOYSA-N
XLogP1.76
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-di(propan-2-yl)-1,2,3,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-ium?
The IUPAC name of 4,6-di(propan-2-yl)-1,2,3,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-ium (CID 118240887) is 4,6-di(propan-2-yl)-1,2,3,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-ium.
What is the SMILES notation for 4,6-di(propan-2-yl)-1,2,3,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-ium?
The canonical SMILES for 4,6-di(propan-2-yl)-1,2,3,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-ium is CC(C)C1=C[N+](C(C)C)=C2CCNC12.
What is the InChIKey of 4,6-di(propan-2-yl)-1,2,3,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-ium?
The InChIKey is JAZZVEWRTCKKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2/c1-8(2)10-7-14(9(3)4)11-5-6-13-12(10)11/h7-9,12-13H,5-6H2,1-4H3/q+1.
What are the key properties of 4,6-di(propan-2-yl)-1,2,3,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-ium?
4,6-di(propan-2-yl)-1,2,3,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-ium has a molecular weight of 193.31 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-di(propan-2-yl)-1,2,3,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-ium is sourced from PubChem (CID 118240887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).