benzyl-(2-hydroxydodecyl)-dimethylazanium

C21H38NO+ — CID 5463770

IUPACbenzyl-(2-hydroxydodecyl)-dimethylazanium
SMILESCCCCCCCCCCC(O)C[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C21H38NO/c1-4-5-6-7-8-9-10-14-17-21(23)19-22(2,3)18-20-15-12-11-13-16-20/h11-13,15-16,21,23H,4-10,14,17-19H2,1-3H3/q+1
InChIKeySWBZKCQBZWYHTK-UHFFFAOYSA-N
MW320.54 g/mol
LogP5.15
Rot. Bonds13

About benzyl-(2-hydroxydodecyl)-dimethylazanium

benzyl-(2-hydroxydodecyl)-dimethylazanium (PubChem CID 5463770) has the molecular formula C21H38NO+ and a molecular weight of 320.54 g/mol. Its IUPAC name is benzyl-(2-hydroxydodecyl)-dimethylazanium.

Molecular Properties

Compound Namebenzyl-(2-hydroxydodecyl)-dimethylazanium
PubChem CID5463770
Molecular FormulaC21H38NO+
Molecular Weight320.54 g/mol
Exact Mass320.29
IUPAC Namebenzyl-(2-hydroxydodecyl)-dimethylazanium
SMILESCCCCCCCCCCC(O)C[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C21H38NO/c1-4-5-6-7-8-9-10-14-17-21(23)19-22(2,3)18-20-15-12-11-13-16-20/h11-13,15-16,21,23H,4-10,14,17-19H2,1-3H3/q+1
InChIKeySWBZKCQBZWYHTK-UHFFFAOYSA-N
XLogP5.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.54
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 benzyl-(2-hydroxydodecyl)-dimethylazanium?
The IUPAC name of benzyl-(2-hydroxydodecyl)-dimethylazanium (CID 5463770) is benzyl-(2-hydroxydodecyl)-dimethylazanium.
What is the SMILES notation for benzyl-(2-hydroxydodecyl)-dimethylazanium?
The canonical SMILES for benzyl-(2-hydroxydodecyl)-dimethylazanium is CCCCCCCCCCC(O)C[N+](C)(C)Cc1ccccc1.
What is the InChIKey of benzyl-(2-hydroxydodecyl)-dimethylazanium?
The InChIKey is SWBZKCQBZWYHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38NO/c1-4-5-6-7-8-9-10-14-17-21(23)19-22(2,3)18-20-15-12-11-13-16-20/h11-13,15-16,21,23H,4-10,14,17-19H2,1-3H3/q+1.
What are the key properties of benzyl-(2-hydroxydodecyl)-dimethylazanium?
benzyl-(2-hydroxydodecyl)-dimethylazanium has a molecular weight of 320.54 g/mol, XLogP of 5.15, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(2-hydroxydodecyl)-dimethylazanium is sourced from PubChem (CID 5463770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).