1-[[4-(2,2,5-trimethylhexan-3-yl)phenyl]methyl]pyridin-1-ium

C21H30N+ — CID 143647365

IUPAC1-[[4-(2,2,5-trimethylhexan-3-yl)phenyl]methyl]pyridin-1-ium
SMILESCC(C)CC(c1ccc(C[n+]2ccccc2)cc1)C(C)(C)C
InChIInChI=1S/C21H30N/c1-17(2)15-20(21(3,4)5)19-11-9-18(10-12-19)16-22-13-7-6-8-14-22/h6-14,17,20H,15-16H2,1-5H3/q+1
InChIKeyDGBCMADLPADENQ-UHFFFAOYSA-N
MW296.48 g/mol
LogP5.20
Rot. Bonds5

About 1-[[4-(2,2,5-trimethylhexan-3-yl)phenyl]methyl]pyridin-1-ium

1-[[4-(2,2,5-trimethylhexan-3-yl)phenyl]methyl]pyridin-1-ium (PubChem CID 143647365) has the molecular formula C21H30N+ and a molecular weight of 296.48 g/mol. Its IUPAC name is 1-[[4-(2,2,5-trimethylhexan-3-yl)phenyl]methyl]pyridin-1-ium.

Molecular Properties

Compound Name1-[[4-(2,2,5-trimethylhexan-3-yl)phenyl]methyl]pyridin-1-ium
PubChem CID143647365
Molecular FormulaC21H30N+
Molecular Weight296.48 g/mol
Exact Mass296.24
IUPAC Name1-[[4-(2,2,5-trimethylhexan-3-yl)phenyl]methyl]pyridin-1-ium
SMILESCC(C)CC(c1ccc(C[n+]2ccccc2)cc1)C(C)(C)C
InChIInChI=1S/C21H30N/c1-17(2)15-20(21(3,4)5)19-11-9-18(10-12-19)16-22-13-7-6-8-14-22/h6-14,17,20H,15-16H2,1-5H3/q+1
InChIKeyDGBCMADLPADENQ-UHFFFAOYSA-N
XLogP5.20
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.48
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,2,5-trimethylhexan-3-ylbenzene
CID 18669937
1-[[4-(4,4-dimethylhexan-2-yl)phenyl]methyl]pyridin-1-ium
CID 176723187
1-methyl-4-(2,2,5-trimethylhexan-3-yl)benzene
CID 91000681
1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium dibromide
CID 3036637
1-benzylpyridin-1-ium;ethane
CID 90840399
1-benzylpyridin-1-ium;copper
CID 175162288
1-[[4-[4-[4-(chloromethyl)phenyl]-6-phenyloctan-2-yl]phenyl]methyl]pyridin-1-ium
CID 58454581
2-[[4-(2,2,5-trimethylhexan-3-yl)phenyl]methoxymethyl]oxirane
CID 144895913
1-propan-2-yl-4-(2,2,5-trimethylheptan-3-yl)benzene
CID 144677187
1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139730992
4-tert-butyl-1-[[4-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium
CID 53320732
tert-butyl 4-(2,2,5-trimethylhexan-3-yl)benzoate
CID 130350629

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,2,5-trimethylhexan-3-yl)phenyl]methyl]pyridin-1-ium?
The IUPAC name of 1-[[4-(2,2,5-trimethylhexan-3-yl)phenyl]methyl]pyridin-1-ium (CID 143647365) is 1-[[4-(2,2,5-trimethylhexan-3-yl)phenyl]methyl]pyridin-1-ium.
What is the SMILES notation for 1-[[4-(2,2,5-trimethylhexan-3-yl)phenyl]methyl]pyridin-1-ium?
The canonical SMILES for 1-[[4-(2,2,5-trimethylhexan-3-yl)phenyl]methyl]pyridin-1-ium is CC(C)CC(c1ccc(C[n+]2ccccc2)cc1)C(C)(C)C.
What is the InChIKey of 1-[[4-(2,2,5-trimethylhexan-3-yl)phenyl]methyl]pyridin-1-ium?
The InChIKey is DGBCMADLPADENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N/c1-17(2)15-20(21(3,4)5)19-11-9-18(10-12-19)16-22-13-7-6-8-14-22/h6-14,17,20H,15-16H2,1-5H3/q+1.
What are the key properties of 1-[[4-(2,2,5-trimethylhexan-3-yl)phenyl]methyl]pyridin-1-ium?
1-[[4-(2,2,5-trimethylhexan-3-yl)phenyl]methyl]pyridin-1-ium has a molecular weight of 296.48 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,2,5-trimethylhexan-3-yl)phenyl]methyl]pyridin-1-ium is sourced from PubChem (CID 143647365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).