(2-dodecan-4-ylphenyl)-trimethylazanium

C21H38N+ — CID 155776713

IUPAC(2-dodecan-4-ylphenyl)-trimethylazanium
SMILESCCCCCCCCC(CCC)c1ccccc1[N+](C)(C)C
InChIInChI=1S/C21H38N/c1-6-8-9-10-11-12-16-19(15-7-2)20-17-13-14-18-21(20)22(3,4)5/h13-14,17-19H,6-12,15-16H2,1-5H3/q+1
InChIKeyUQDNHTSMMFLRHD-UHFFFAOYSA-N
MW304.54 g/mol
LogP6.52
Rot. Bonds11

About (2-dodecan-4-ylphenyl)-trimethylazanium

(2-dodecan-4-ylphenyl)-trimethylazanium (PubChem CID 155776713) has the molecular formula C21H38N+ and a molecular weight of 304.54 g/mol. Its IUPAC name is (2-dodecan-4-ylphenyl)-trimethylazanium.

Molecular Properties

Compound Name(2-dodecan-4-ylphenyl)-trimethylazanium
PubChem CID155776713
Molecular FormulaC21H38N+
Molecular Weight304.54 g/mol
Exact Mass304.30
IUPAC Name(2-dodecan-4-ylphenyl)-trimethylazanium
SMILESCCCCCCCCC(CCC)c1ccccc1[N+](C)(C)C
InChIInChI=1S/C21H38N/c1-6-8-9-10-11-12-16-19(15-7-2)20-17-13-14-18-21(20)22(3,4)5/h13-14,17-19H,6-12,15-16H2,1-5H3/q+1
InChIKeyUQDNHTSMMFLRHD-UHFFFAOYSA-N
XLogP6.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.54
LogP ≤ 56.52
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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Frequently Asked Questions

What is the IUPAC name of (2-dodecan-4-ylphenyl)-trimethylazanium?
The IUPAC name of (2-dodecan-4-ylphenyl)-trimethylazanium (CID 155776713) is (2-dodecan-4-ylphenyl)-trimethylazanium.
What is the SMILES notation for (2-dodecan-4-ylphenyl)-trimethylazanium?
The canonical SMILES for (2-dodecan-4-ylphenyl)-trimethylazanium is CCCCCCCCC(CCC)c1ccccc1[N+](C)(C)C.
What is the InChIKey of (2-dodecan-4-ylphenyl)-trimethylazanium?
The InChIKey is UQDNHTSMMFLRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N/c1-6-8-9-10-11-12-16-19(15-7-2)20-17-13-14-18-21(20)22(3,4)5/h13-14,17-19H,6-12,15-16H2,1-5H3/q+1.
What are the key properties of (2-dodecan-4-ylphenyl)-trimethylazanium?
(2-dodecan-4-ylphenyl)-trimethylazanium has a molecular weight of 304.54 g/mol, XLogP of 6.52, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-dodecan-4-ylphenyl)-trimethylazanium is sourced from PubChem (CID 155776713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).