(1-hydroxy-1-phenyltridecyl)-trimethylazanium

C22H40NO+ — CID 21387889

IUPAC(1-hydroxy-1-phenyltridecyl)-trimethylazanium
SMILESCCCCCCCCCCCCC(O)(c1ccccc1)[N+](C)(C)C
InChIInChI=1S/C22H40NO/c1-5-6-7-8-9-10-11-12-13-17-20-22(24,23(2,3)4)21-18-15-14-16-19-21/h14-16,18-19,24H,5-13,17,20H2,1-4H3/q+1
InChIKeyMVIZYRYCIVLQJV-UHFFFAOYSA-N
MW334.57 g/mol
LogP5.85
Rot. Bonds13

About (1-hydroxy-1-phenyltridecyl)-trimethylazanium

(1-hydroxy-1-phenyltridecyl)-trimethylazanium (PubChem CID 21387889) has the molecular formula C22H40NO+ and a molecular weight of 334.57 g/mol. Its IUPAC name is (1-hydroxy-1-phenyltridecyl)-trimethylazanium.

Molecular Properties

Compound Name(1-hydroxy-1-phenyltridecyl)-trimethylazanium
PubChem CID21387889
Molecular FormulaC22H40NO+
Molecular Weight334.57 g/mol
Exact Mass334.31
IUPAC Name(1-hydroxy-1-phenyltridecyl)-trimethylazanium
SMILESCCCCCCCCCCCCC(O)(c1ccccc1)[N+](C)(C)C
InChIInChI=1S/C22H40NO/c1-5-6-7-8-9-10-11-12-13-17-20-22(24,23(2,3)4)21-18-15-14-16-19-21/h14-16,18-19,24H,5-13,17,20H2,1-4H3/q+1
InChIKeyMVIZYRYCIVLQJV-UHFFFAOYSA-N
XLogP5.85
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.57
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-1-phenyltridecyl)-trimethylazanium?
The IUPAC name of (1-hydroxy-1-phenyltridecyl)-trimethylazanium (CID 21387889) is (1-hydroxy-1-phenyltridecyl)-trimethylazanium.
What is the SMILES notation for (1-hydroxy-1-phenyltridecyl)-trimethylazanium?
The canonical SMILES for (1-hydroxy-1-phenyltridecyl)-trimethylazanium is CCCCCCCCCCCCC(O)(c1ccccc1)[N+](C)(C)C.
What is the InChIKey of (1-hydroxy-1-phenyltridecyl)-trimethylazanium?
The InChIKey is MVIZYRYCIVLQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40NO/c1-5-6-7-8-9-10-11-12-13-17-20-22(24,23(2,3)4)21-18-15-14-16-19-21/h14-16,18-19,24H,5-13,17,20H2,1-4H3/q+1.
What are the key properties of (1-hydroxy-1-phenyltridecyl)-trimethylazanium?
(1-hydroxy-1-phenyltridecyl)-trimethylazanium has a molecular weight of 334.57 g/mol, XLogP of 5.85, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-1-phenyltridecyl)-trimethylazanium is sourced from PubChem (CID 21387889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).