4-tert-butyl-1-[6-(4-tert-butylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide

C24H38Br2N2 — CID 53326005

IUPAC4-tert-butyl-1-[6-(4-tert-butylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide
SMILESCC(C)(C)c1cc[n+](CCCCCC[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C24H38N2.2BrH/c1-23(2,3)21-11-17-25(18-12-21)15-9-7-8-10-16-26-19-13-22(14-20-26)24(4,5)6;;/h11-14,17-20H,7-10,15-16H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyNPSSDMJRCTVRCI-UHFFFAOYSA-L
MW514.39 g/mol
LogP-0.87
Rot. Bonds7

About 4-tert-butyl-1-[6-(4-tert-butylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide

4-tert-butyl-1-[6-(4-tert-butylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide (PubChem CID 53326005) has the molecular formula C24H38Br2N2 and a molecular weight of 514.39 g/mol. Its IUPAC name is 4-tert-butyl-1-[6-(4-tert-butylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide.

Molecular Properties

Compound Name4-tert-butyl-1-[6-(4-tert-butylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide
PubChem CID53326005
Molecular FormulaC24H38Br2N2
Molecular Weight514.39 g/mol
Exact Mass512.14
IUPAC Name4-tert-butyl-1-[6-(4-tert-butylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide
SMILESCC(C)(C)c1cc[n+](CCCCCC[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C24H38N2.2BrH/c1-23(2,3)21-11-17-25(18-12-21)15-9-7-8-10-16-26-19-13-22(14-20-26)24(4,5)6;;/h11-14,17-20H,7-10,15-16H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyNPSSDMJRCTVRCI-UHFFFAOYSA-L
XLogP-0.87
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.39
LogP ≤ 5-0.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[6-(4-tert-butylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide?
The IUPAC name of 4-tert-butyl-1-[6-(4-tert-butylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide (CID 53326005) is 4-tert-butyl-1-[6-(4-tert-butylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide.
What is the SMILES notation for 4-tert-butyl-1-[6-(4-tert-butylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide?
The canonical SMILES for 4-tert-butyl-1-[6-(4-tert-butylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide is CC(C)(C)c1cc[n+](CCCCCC[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-].
What is the InChIKey of 4-tert-butyl-1-[6-(4-tert-butylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide?
The InChIKey is NPSSDMJRCTVRCI-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H38N2.2BrH/c1-23(2,3)21-11-17-25(18-12-21)15-9-7-8-10-16-26-19-13-22(14-20-26)24(4,5)6;;/h11-14,17-20H,7-10,15-16H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of 4-tert-butyl-1-[6-(4-tert-butylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide?
4-tert-butyl-1-[6-(4-tert-butylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide has a molecular weight of 514.39 g/mol, XLogP of -0.87, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[6-(4-tert-butylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide is sourced from PubChem (CID 53326005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).