1-[[4-(4,4-dimethylhexan-2-yl)phenyl]methyl]pyridin-1-ium

C20H28N+ — CID 176723187

IUPAC1-[[4-(4,4-dimethylhexan-2-yl)phenyl]methyl]pyridin-1-ium
SMILESCCC(C)(C)CC(C)c1ccc(C[n+]2ccccc2)cc1
InChIInChI=1S/C20H28N/c1-5-20(3,4)15-17(2)19-11-9-18(10-12-19)16-21-13-7-6-8-14-21/h6-14,17H,5,15-16H2,1-4H3/q+1
InChIKeyPDGZXKOZZAVLMX-UHFFFAOYSA-N
MW282.45 g/mol
LogP4.95
Rot. Bonds6

About 1-[[4-(4,4-dimethylhexan-2-yl)phenyl]methyl]pyridin-1-ium

1-[[4-(4,4-dimethylhexan-2-yl)phenyl]methyl]pyridin-1-ium (PubChem CID 176723187) has the molecular formula C20H28N+ and a molecular weight of 282.45 g/mol. Its IUPAC name is 1-[[4-(4,4-dimethylhexan-2-yl)phenyl]methyl]pyridin-1-ium.

Molecular Properties

Compound Name1-[[4-(4,4-dimethylhexan-2-yl)phenyl]methyl]pyridin-1-ium
PubChem CID176723187
Molecular FormulaC20H28N+
Molecular Weight282.45 g/mol
Exact Mass282.22
IUPAC Name1-[[4-(4,4-dimethylhexan-2-yl)phenyl]methyl]pyridin-1-ium
SMILESCCC(C)(C)CC(C)c1ccc(C[n+]2ccccc2)cc1
InChIInChI=1S/C20H28N/c1-5-20(3,4)15-17(2)19-11-9-18(10-12-19)16-21-13-7-6-8-14-21/h6-14,17H,5,15-16H2,1-4H3/q+1
InChIKeyPDGZXKOZZAVLMX-UHFFFAOYSA-N
XLogP4.95
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 54.95
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

1-[[4-(2,2,5-trimethylhexan-3-yl)phenyl]methyl]pyridin-1-ium
CID 143647365
1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium dibromide
CID 3036637
1-benzylpyridin-1-ium;ethane
CID 90840399
1-[[4-[4-[4-(chloromethyl)phenyl]-6-phenyloctan-2-yl]phenyl]methyl]pyridin-1-ium
CID 58454581
1-benzylpyridin-1-ium;copper
CID 175162288
(4R)-2,2-dimethyl-4-phenylpentan-1-ol
CID 135189920
(4S)-2-methyl-4-phenylpentan-2-ol
CID 129361688
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
1-butan-2-yl-4-(4-methyl-4-phenylhexan-2-yl)benzene
CID 59456240
[4-(pyridin-1-ium-1-ylmethyl)phenyl]boronic acid
CID 158112302
4,4-dimethylhexan-2-yloxybenzene
CID 143103780

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4,4-dimethylhexan-2-yl)phenyl]methyl]pyridin-1-ium?
The IUPAC name of 1-[[4-(4,4-dimethylhexan-2-yl)phenyl]methyl]pyridin-1-ium (CID 176723187) is 1-[[4-(4,4-dimethylhexan-2-yl)phenyl]methyl]pyridin-1-ium.
What is the SMILES notation for 1-[[4-(4,4-dimethylhexan-2-yl)phenyl]methyl]pyridin-1-ium?
The canonical SMILES for 1-[[4-(4,4-dimethylhexan-2-yl)phenyl]methyl]pyridin-1-ium is CCC(C)(C)CC(C)c1ccc(C[n+]2ccccc2)cc1.
What is the InChIKey of 1-[[4-(4,4-dimethylhexan-2-yl)phenyl]methyl]pyridin-1-ium?
The InChIKey is PDGZXKOZZAVLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N/c1-5-20(3,4)15-17(2)19-11-9-18(10-12-19)16-21-13-7-6-8-14-21/h6-14,17H,5,15-16H2,1-4H3/q+1.
What are the key properties of 1-[[4-(4,4-dimethylhexan-2-yl)phenyl]methyl]pyridin-1-ium?
1-[[4-(4,4-dimethylhexan-2-yl)phenyl]methyl]pyridin-1-ium has a molecular weight of 282.45 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4,4-dimethylhexan-2-yl)phenyl]methyl]pyridin-1-ium is sourced from PubChem (CID 176723187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).