1,4-di(propan-2-yl)pyrrolo[3,2-b]pyridin-4-ium

C13H19N2+ — CID 58373937

IUPAC1,4-di(propan-2-yl)pyrrolo[3,2-b]pyridin-4-ium
SMILESCC(C)n1ccc2c1ccc[n+]2C(C)C
InChIInChI=1S/C13H19N2/c1-10(2)14-8-5-6-12-13(14)7-9-15(12)11(3)4/h5-11H,1-4H3/q+1
InChIKeyJINWJVZCEYMSMC-UHFFFAOYSA-N
MW203.31 g/mol
LogP3.09
Rot. Bonds2

About 1,4-di(propan-2-yl)pyrrolo[3,2-b]pyridin-4-ium

1,4-di(propan-2-yl)pyrrolo[3,2-b]pyridin-4-ium (PubChem CID 58373937) has the molecular formula C13H19N2+ and a molecular weight of 203.31 g/mol. Its IUPAC name is 1,4-di(propan-2-yl)pyrrolo[3,2-b]pyridin-4-ium.

Molecular Properties

Compound Name1,4-di(propan-2-yl)pyrrolo[3,2-b]pyridin-4-ium
PubChem CID58373937
Molecular FormulaC13H19N2+
Molecular Weight203.31 g/mol
Exact Mass203.15
IUPAC Name1,4-di(propan-2-yl)pyrrolo[3,2-b]pyridin-4-ium
SMILESCC(C)n1ccc2c1ccc[n+]2C(C)C
InChIInChI=1S/C13H19N2/c1-10(2)14-8-5-6-12-13(14)7-9-15(12)11(3)4/h5-11H,1-4H3/q+1
InChIKeyJINWJVZCEYMSMC-UHFFFAOYSA-N
XLogP3.09
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 53.09
H-Bond Donors ≤ 50
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 1,4-di(propan-2-yl)pyrrolo[3,2-b]pyridin-4-ium?
The IUPAC name of 1,4-di(propan-2-yl)pyrrolo[3,2-b]pyridin-4-ium (CID 58373937) is 1,4-di(propan-2-yl)pyrrolo[3,2-b]pyridin-4-ium.
What is the SMILES notation for 1,4-di(propan-2-yl)pyrrolo[3,2-b]pyridin-4-ium?
The canonical SMILES for 1,4-di(propan-2-yl)pyrrolo[3,2-b]pyridin-4-ium is CC(C)n1ccc2c1ccc[n+]2C(C)C.
What is the InChIKey of 1,4-di(propan-2-yl)pyrrolo[3,2-b]pyridin-4-ium?
The InChIKey is JINWJVZCEYMSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N2/c1-10(2)14-8-5-6-12-13(14)7-9-15(12)11(3)4/h5-11H,1-4H3/q+1.
What are the key properties of 1,4-di(propan-2-yl)pyrrolo[3,2-b]pyridin-4-ium?
1,4-di(propan-2-yl)pyrrolo[3,2-b]pyridin-4-ium has a molecular weight of 203.31 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-di(propan-2-yl)pyrrolo[3,2-b]pyridin-4-ium is sourced from PubChem (CID 58373937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).