3-tert-butyl-1,2,4,5,6,7-hexamethylpyrrolo[2,3-b]pyridin-7-ium

C17H27N2+ — CID 59893824

IUPAC3-tert-butyl-1,2,4,5,6,7-hexamethylpyrrolo[2,3-b]pyridin-7-ium
SMILESCc1c(C)c2c(C(C)(C)C)c(C)n(C)c2[n+](C)c1C
InChIInChI=1S/C17H27N2/c1-10-11(2)14-15(17(5,6)7)13(4)19(9)16(14)18(8)12(10)3/h1-9H3/q+1
InChIKeyQPZGXIYVVPTHFG-UHFFFAOYSA-N
MW259.42 g/mol
LogP3.53
Rot. Bonds

About 3-tert-butyl-1,2,4,5,6,7-hexamethylpyrrolo[2,3-b]pyridin-7-ium

3-tert-butyl-1,2,4,5,6,7-hexamethylpyrrolo[2,3-b]pyridin-7-ium (PubChem CID 59893824) has the molecular formula C17H27N2+ and a molecular weight of 259.42 g/mol. Its IUPAC name is 3-tert-butyl-1,2,4,5,6,7-hexamethylpyrrolo[2,3-b]pyridin-7-ium.

Molecular Properties

Compound Name3-tert-butyl-1,2,4,5,6,7-hexamethylpyrrolo[2,3-b]pyridin-7-ium
PubChem CID59893824
Molecular FormulaC17H27N2+
Molecular Weight259.42 g/mol
Exact Mass259.22
IUPAC Name3-tert-butyl-1,2,4,5,6,7-hexamethylpyrrolo[2,3-b]pyridin-7-ium
SMILESCc1c(C)c2c(C(C)(C)C)c(C)n(C)c2[n+](C)c1C
InChIInChI=1S/C17H27N2/c1-10-11(2)14-15(17(5,6)7)13(4)19(9)16(14)18(8)12(10)3/h1-9H3/q+1
InChIKeyQPZGXIYVVPTHFG-UHFFFAOYSA-N
XLogP3.53
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 53.53
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 3-tert-butyl-1,2,4,5,6,7-hexamethylpyrrolo[2,3-b]pyridin-7-ium?
The IUPAC name of 3-tert-butyl-1,2,4,5,6,7-hexamethylpyrrolo[2,3-b]pyridin-7-ium (CID 59893824) is 3-tert-butyl-1,2,4,5,6,7-hexamethylpyrrolo[2,3-b]pyridin-7-ium.
What is the SMILES notation for 3-tert-butyl-1,2,4,5,6,7-hexamethylpyrrolo[2,3-b]pyridin-7-ium?
The canonical SMILES for 3-tert-butyl-1,2,4,5,6,7-hexamethylpyrrolo[2,3-b]pyridin-7-ium is Cc1c(C)c2c(C(C)(C)C)c(C)n(C)c2[n+](C)c1C.
What is the InChIKey of 3-tert-butyl-1,2,4,5,6,7-hexamethylpyrrolo[2,3-b]pyridin-7-ium?
The InChIKey is QPZGXIYVVPTHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N2/c1-10-11(2)14-15(17(5,6)7)13(4)19(9)16(14)18(8)12(10)3/h1-9H3/q+1.
What are the key properties of 3-tert-butyl-1,2,4,5,6,7-hexamethylpyrrolo[2,3-b]pyridin-7-ium?
3-tert-butyl-1,2,4,5,6,7-hexamethylpyrrolo[2,3-b]pyridin-7-ium has a molecular weight of 259.42 g/mol, XLogP of 3.53, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,2,4,5,6,7-hexamethylpyrrolo[2,3-b]pyridin-7-ium is sourced from PubChem (CID 59893824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).