1-butyl-2-tert-butyl-4-phenyl-6-pyridin-3-ylpyridin-1-ium

C24H29N2+ — CID 3792942

IUPAC1-butyl-2-tert-butyl-4-phenyl-6-pyridin-3-ylpyridin-1-ium
SMILESCCCC[n+]1c(-c2cccnc2)cc(-c2ccccc2)cc1C(C)(C)C
InChIInChI=1S/C24H29N2/c1-5-6-15-26-22(20-13-10-14-25-18-20)16-21(17-23(26)24(2,3)4)19-11-8-7-9-12-19/h7-14,16-18H,5-6,15H2,1-4H3/q+1
InChIKeyOPNOJEOQRMNEBH-UHFFFAOYSA-N
MW345.51 g/mol
LogP5.80
Rot. Bonds5

About 1-butyl-2-tert-butyl-4-phenyl-6-pyridin-3-ylpyridin-1-ium

1-butyl-2-tert-butyl-4-phenyl-6-pyridin-3-ylpyridin-1-ium (PubChem CID 3792942) has the molecular formula C24H29N2+ and a molecular weight of 345.51 g/mol. Its IUPAC name is 1-butyl-2-tert-butyl-4-phenyl-6-pyridin-3-ylpyridin-1-ium.

Molecular Properties

Compound Name1-butyl-2-tert-butyl-4-phenyl-6-pyridin-3-ylpyridin-1-ium
PubChem CID3792942
Molecular FormulaC24H29N2+
Molecular Weight345.51 g/mol
Exact Mass345.23
IUPAC Name1-butyl-2-tert-butyl-4-phenyl-6-pyridin-3-ylpyridin-1-ium
SMILESCCCC[n+]1c(-c2cccnc2)cc(-c2ccccc2)cc1C(C)(C)C
InChIInChI=1S/C24H29N2/c1-5-6-15-26-22(20-13-10-14-25-18-20)16-21(17-23(26)24(2,3)4)19-11-8-7-9-12-19/h7-14,16-18H,5-6,15H2,1-4H3/q+1
InChIKeyOPNOJEOQRMNEBH-UHFFFAOYSA-N
XLogP5.80
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.51
LogP ≤ 55.80
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-butyl-2-tert-butyl-4-phenyl-6-pyridin-3-ylpyridin-1-ium?
The IUPAC name of 1-butyl-2-tert-butyl-4-phenyl-6-pyridin-3-ylpyridin-1-ium (CID 3792942) is 1-butyl-2-tert-butyl-4-phenyl-6-pyridin-3-ylpyridin-1-ium.
What is the SMILES notation for 1-butyl-2-tert-butyl-4-phenyl-6-pyridin-3-ylpyridin-1-ium?
The canonical SMILES for 1-butyl-2-tert-butyl-4-phenyl-6-pyridin-3-ylpyridin-1-ium is CCCC[n+]1c(-c2cccnc2)cc(-c2ccccc2)cc1C(C)(C)C.
What is the InChIKey of 1-butyl-2-tert-butyl-4-phenyl-6-pyridin-3-ylpyridin-1-ium?
The InChIKey is OPNOJEOQRMNEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N2/c1-5-6-15-26-22(20-13-10-14-25-18-20)16-21(17-23(26)24(2,3)4)19-11-8-7-9-12-19/h7-14,16-18H,5-6,15H2,1-4H3/q+1.
What are the key properties of 1-butyl-2-tert-butyl-4-phenyl-6-pyridin-3-ylpyridin-1-ium?
1-butyl-2-tert-butyl-4-phenyl-6-pyridin-3-ylpyridin-1-ium has a molecular weight of 345.51 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-tert-butyl-4-phenyl-6-pyridin-3-ylpyridin-1-ium is sourced from PubChem (CID 3792942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).