4-(4-butan-2-ylphenyl)butyl-trimethylazanium

C17H30N+ — CID 121423161

IUPAC4-(4-butan-2-ylphenyl)butyl-trimethylazanium
SMILESCCC(C)c1ccc(CCCC[N+](C)(C)C)cc1
InChIInChI=1S/C17H30N/c1-6-15(2)17-12-10-16(11-13-17)9-7-8-14-18(3,4)5/h10-13,15H,6-9,14H2,1-5H3/q+1
InChIKeyXNELDZDMKGCESF-UHFFFAOYSA-N
MW248.43 g/mol
LogP4.23
Rot. Bonds7

About 4-(4-butan-2-ylphenyl)butyl-trimethylazanium

4-(4-butan-2-ylphenyl)butyl-trimethylazanium (PubChem CID 121423161) has the molecular formula C17H30N+ and a molecular weight of 248.43 g/mol. Its IUPAC name is 4-(4-butan-2-ylphenyl)butyl-trimethylazanium.

Molecular Properties

Compound Name4-(4-butan-2-ylphenyl)butyl-trimethylazanium
PubChem CID121423161
Molecular FormulaC17H30N+
Molecular Weight248.43 g/mol
Exact Mass248.24
IUPAC Name4-(4-butan-2-ylphenyl)butyl-trimethylazanium
SMILESCCC(C)c1ccc(CCCC[N+](C)(C)C)cc1
InChIInChI=1S/C17H30N/c1-6-15(2)17-12-10-16(11-13-17)9-7-8-14-18(3,4)5/h10-13,15H,6-9,14H2,1-5H3/q+1
InChIKeyXNELDZDMKGCESF-UHFFFAOYSA-N
XLogP4.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.43
LogP ≤ 54.23
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

1-butan-2-yl-4-(3-chloropropyl)benzene
CID 116926644
6-(4-butan-2-ylphenyl)-N-methylhexan-1-amine
CID 65308641
(4-butan-2-ylphenyl)-[4-[(4-butan-2-ylphenyl)-dimethylazaniumyl]butyl]-dimethylazanium
CID 154614802
1-butan-2-yl-4-(2-chloroethyl)benzene
CID 82255556
1-butan-2-yl-3-[3-(4-butan-2-ylphenyl)propyl]benzene
CID 123964762
(4-butan-2-ylphenyl)methyl-dimethyl-propylazanium
CID 59814904
(4-butan-2-ylphenyl)methyl-trihexylazanium
CID 20611640
hexadecyl(trimethyl)azanium;4-nonylbenzenethiolate
CID 139716548
(4-butan-2-ylphenyl)methyl-(chloromethyl)-dimethylazanium
CID 20584038
1-butan-2-yl-4-[3-(3-methylphenyl)propyl]benzene
CID 123139231
1-(4-butan-2-ylphenyl)pentan-3-amine
CID 112513140
2-(4-butan-2-ylphenyl)-N-(methoxymethyl)-N-methylethanamine
CID 115258991

Frequently Asked Questions

What is the IUPAC name of 4-(4-butan-2-ylphenyl)butyl-trimethylazanium?
The IUPAC name of 4-(4-butan-2-ylphenyl)butyl-trimethylazanium (CID 121423161) is 4-(4-butan-2-ylphenyl)butyl-trimethylazanium.
What is the SMILES notation for 4-(4-butan-2-ylphenyl)butyl-trimethylazanium?
The canonical SMILES for 4-(4-butan-2-ylphenyl)butyl-trimethylazanium is CCC(C)c1ccc(CCCC[N+](C)(C)C)cc1.
What is the InChIKey of 4-(4-butan-2-ylphenyl)butyl-trimethylazanium?
The InChIKey is XNELDZDMKGCESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N/c1-6-15(2)17-12-10-16(11-13-17)9-7-8-14-18(3,4)5/h10-13,15H,6-9,14H2,1-5H3/q+1.
What are the key properties of 4-(4-butan-2-ylphenyl)butyl-trimethylazanium?
4-(4-butan-2-ylphenyl)butyl-trimethylazanium has a molecular weight of 248.43 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butan-2-ylphenyl)butyl-trimethylazanium is sourced from PubChem (CID 121423161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).