(4-butan-2-ylphenyl)methyl-trihexylazanium

C29H54N+ — CID 20611640

IUPAC(4-butan-2-ylphenyl)methyl-trihexylazanium
SMILESCCCCCC[N+](CCCCCC)(CCCCCC)Cc1ccc(C(C)CC)cc1
InChIInChI=1S/C29H54N/c1-6-10-13-16-23-30(24-17-14-11-7-2,25-18-15-12-8-3)26-28-19-21-29(22-20-28)27(5)9-4/h19-22,27H,6-18,23-26H2,1-5H3/q+1
InChIKeyIUDUYCITFCEDLO-UHFFFAOYSA-N
MW416.76 g/mol
LogP9.26
Rot. Bonds19

About (4-butan-2-ylphenyl)methyl-trihexylazanium

(4-butan-2-ylphenyl)methyl-trihexylazanium (PubChem CID 20611640) has the molecular formula C29H54N+ and a molecular weight of 416.76 g/mol. Its IUPAC name is (4-butan-2-ylphenyl)methyl-trihexylazanium.

Molecular Properties

Compound Name(4-butan-2-ylphenyl)methyl-trihexylazanium
PubChem CID20611640
Molecular FormulaC29H54N+
Molecular Weight416.76 g/mol
Exact Mass416.43
IUPAC Name(4-butan-2-ylphenyl)methyl-trihexylazanium
SMILESCCCCCC[N+](CCCCCC)(CCCCCC)Cc1ccc(C(C)CC)cc1
InChIInChI=1S/C29H54N/c1-6-10-13-16-23-30(24-17-14-11-7-2,25-18-15-12-8-3)26-28-19-21-29(22-20-28)27(5)9-4/h19-22,27H,6-18,23-26H2,1-5H3/q+1
InChIKeyIUDUYCITFCEDLO-UHFFFAOYSA-N
XLogP9.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.76
LogP ≤ 59.26
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_2', 'substructure': 'N/A'}

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Related Compounds

benzyl-tri(tetradecyl)azanium
CID 90292155
(4-butan-2-ylphenyl)methyl-dimethyl-propylazanium
CID 59814904
benzyl-butyl-didodecylazanium
CID 156729719
benzyl(triheptyl)azanium bromide
CID 88807131
benzyl-heptadecyl-dipropylazanium
CID 160895154
dibenzyl(dioctyl)azanium
CID 87777407
tribenzyl(heptadecyl)azanium
CID 87810637
benzyl-dioctyl-propylazanium chloride
CID 88724211
benzyl-dipropyl-undecylazanium chloride
CID 20525514
tribenzyl(heptyl)azanium iodide
CID 87777653
tribenzyl(tetradecyl)azanium bromide
CID 87777599
dibenzyl(dihexyl)azanium bromide
CID 87778689

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylphenyl)methyl-trihexylazanium?
The IUPAC name of (4-butan-2-ylphenyl)methyl-trihexylazanium (CID 20611640) is (4-butan-2-ylphenyl)methyl-trihexylazanium.
What is the SMILES notation for (4-butan-2-ylphenyl)methyl-trihexylazanium?
The canonical SMILES for (4-butan-2-ylphenyl)methyl-trihexylazanium is CCCCCC[N+](CCCCCC)(CCCCCC)Cc1ccc(C(C)CC)cc1.
What is the InChIKey of (4-butan-2-ylphenyl)methyl-trihexylazanium?
The InChIKey is IUDUYCITFCEDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N/c1-6-10-13-16-23-30(24-17-14-11-7-2,25-18-15-12-8-3)26-28-19-21-29(22-20-28)27(5)9-4/h19-22,27H,6-18,23-26H2,1-5H3/q+1.
What are the key properties of (4-butan-2-ylphenyl)methyl-trihexylazanium?
(4-butan-2-ylphenyl)methyl-trihexylazanium has a molecular weight of 416.76 g/mol, XLogP of 9.26, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylphenyl)methyl-trihexylazanium is sourced from PubChem (CID 20611640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).