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

C13H21N2+ — CID 89458372

IUPAC1,4-di(propan-2-yl)-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium
SMILESCC(C)N1CCc2c1ccc[n+]2C(C)C
InChIInChI=1S/C13H21N2/c1-10(2)14-8-5-6-12-13(14)7-9-15(12)11(3)4/h5-6,8,10-11H,7,9H2,1-4H3/q+1
InChIKeyFSEMBXIUXPUPLC-UHFFFAOYSA-N
MW205.32 g/mol
LogP2.33
Rot. Bonds2

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

1,4-di(propan-2-yl)-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium (PubChem CID 89458372) has the molecular formula C13H21N2+ and a molecular weight of 205.32 g/mol. Its IUPAC name is 1,4-di(propan-2-yl)-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium.

Molecular Properties

Compound Name1,4-di(propan-2-yl)-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium
PubChem CID89458372
Molecular FormulaC13H21N2+
Molecular Weight205.32 g/mol
Exact Mass205.17
IUPAC Name1,4-di(propan-2-yl)-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium
SMILESCC(C)N1CCc2c1ccc[n+]2C(C)C
InChIInChI=1S/C13H21N2/c1-10(2)14-8-5-6-12-13(14)7-9-15(12)11(3)4/h5-6,8,10-11H,7,9H2,1-4H3/q+1
InChIKeyFSEMBXIUXPUPLC-UHFFFAOYSA-N
XLogP2.33
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 52.33
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)-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium?
The IUPAC name of 1,4-di(propan-2-yl)-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium (CID 89458372) is 1,4-di(propan-2-yl)-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium.
What is the SMILES notation for 1,4-di(propan-2-yl)-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium?
The canonical SMILES for 1,4-di(propan-2-yl)-2,3-dihydropyrrolo[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)-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium?
The InChIKey is FSEMBXIUXPUPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N2/c1-10(2)14-8-5-6-12-13(14)7-9-15(12)11(3)4/h5-6,8,10-11H,7,9H2,1-4H3/q+1.
What are the key properties of 1,4-di(propan-2-yl)-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium?
1,4-di(propan-2-yl)-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium has a molecular weight of 205.32 g/mol, XLogP of 2.33, 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)-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium is sourced from PubChem (CID 89458372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).