4-tert-butyl-1-[[4-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium

C26H34N2+2 — CID 53320732

IUPAC4-tert-butyl-1-[[4-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium
SMILESCC(C)(C)c1cc[n+](Cc2ccc(C[n+]3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C26H34N2/c1-25(2,3)23-11-15-27(16-12-23)19-21-7-9-22(10-8-21)20-28-17-13-24(14-18-28)26(4,5)6/h7-18H,19-20H2,1-6H3/q+2
InChIKeyFKXZCXLZQSOPPI-UHFFFAOYSA-N
MW374.57 g/mol
LogP4.95
Rot. Bonds4

About 4-tert-butyl-1-[[4-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium

4-tert-butyl-1-[[4-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium (PubChem CID 53320732) has the molecular formula C26H34N2+2 and a molecular weight of 374.57 g/mol. Its IUPAC name is 4-tert-butyl-1-[[4-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium.

Molecular Properties

Compound Name4-tert-butyl-1-[[4-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium
PubChem CID53320732
Molecular FormulaC26H34N2+2
Molecular Weight374.57 g/mol
Exact Mass374.27
IUPAC Name4-tert-butyl-1-[[4-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium
SMILESCC(C)(C)c1cc[n+](Cc2ccc(C[n+]3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C26H34N2/c1-25(2,3)23-11-15-27(16-12-23)19-21-7-9-22(10-8-21)20-28-17-13-24(14-18-28)26(4,5)6/h7-18H,19-20H2,1-6H3/q+2
InChIKeyFKXZCXLZQSOPPI-UHFFFAOYSA-N
XLogP4.95
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.57
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-1-[[4-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium with MolForge

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Related Compounds

1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]-3,5-dimethylpyridin-1-ium
CID 102183349
1-[(4-tert-butylphenyl)methyl]-4-[1-[2-[4-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]pyridin-1-ium;tetrakis(trifluoromethanesulfonate)
CID 56647118
4-tert-butyl-1-[11-(4-tert-butylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium dibromide
CID 53320727
4-tert-butyl-1-[2-(4-tert-butylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium ditetrafluoroborate
CID 11612532
4-[2-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]ethynyl]-N,N-bis[4-[2-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]ethynyl]phenyl]aniline trihexafluorophosphate
CID 10876998
1-tert-butyl-4-ethylbenzene
CID 157359507
1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium dibromide
CID 3036637
1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-4-[1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 89253840
3-tert-butyl-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide
CID 169077655
1-[(4-chlorophenyl)methyl]-4-methylpyridin-1-ium bromide
CID 71342801
1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene;ethane
CID 144989068
1-benzylpyridin-1-ium;ethane
CID 90840399

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[[4-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium?
The IUPAC name of 4-tert-butyl-1-[[4-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium (CID 53320732) is 4-tert-butyl-1-[[4-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium.
What is the SMILES notation for 4-tert-butyl-1-[[4-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium?
The canonical SMILES for 4-tert-butyl-1-[[4-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium is CC(C)(C)c1cc[n+](Cc2ccc(C[n+]3ccc(C(C)(C)C)cc3)cc2)cc1.
What is the InChIKey of 4-tert-butyl-1-[[4-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium?
The InChIKey is FKXZCXLZQSOPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2/c1-25(2,3)23-11-15-27(16-12-23)19-21-7-9-22(10-8-21)20-28-17-13-24(14-18-28)26(4,5)6/h7-18H,19-20H2,1-6H3/q+2.
What are the key properties of 4-tert-butyl-1-[[4-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium?
4-tert-butyl-1-[[4-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium has a molecular weight of 374.57 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[[4-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium is sourced from PubChem (CID 53320732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).