dibutyl-[3-[2-[hydroxy(phenyl)methyl]phenoxy]propyl]-methylazanium iodide

C25H38INO2 — CID 25259

IUPACdibutyl-[3-[2-[hydroxy(phenyl)methyl]phenoxy]propyl]-methylazanium iodide
SMILESCCCC[N+](C)(CCCC)CCCOc1ccccc1C(O)c1ccccc1.[I-]
InChIInChI=1S/C25H38NO2.HI/c1-4-6-18-26(3,19-7-5-2)20-13-21-28-24-17-12-11-16-23(24)25(27)22-14-9-8-10-15-22;/h8-12,14-17,25,27H,4-7,13,18-21H2,1-3H3;1H/q+1;/p-1
InChIKeyGIABAYFDQVEYAI-UHFFFAOYSA-M
MW511.49 g/mol
LogP2.59
Rot. Bonds13

About dibutyl-[3-[2-[hydroxy(phenyl)methyl]phenoxy]propyl]-methylazanium iodide

dibutyl-[3-[2-[hydroxy(phenyl)methyl]phenoxy]propyl]-methylazanium iodide (PubChem CID 25259) has the molecular formula C25H38INO2 and a molecular weight of 511.49 g/mol. Its IUPAC name is dibutyl-[3-[2-[hydroxy(phenyl)methyl]phenoxy]propyl]-methylazanium iodide.

Molecular Properties

Compound Namedibutyl-[3-[2-[hydroxy(phenyl)methyl]phenoxy]propyl]-methylazanium iodide
PubChem CID25259
Molecular FormulaC25H38INO2
Molecular Weight511.49 g/mol
Exact Mass511.19
IUPAC Namedibutyl-[3-[2-[hydroxy(phenyl)methyl]phenoxy]propyl]-methylazanium iodide
SMILESCCCC[N+](C)(CCCC)CCCOc1ccccc1C(O)c1ccccc1.[I-]
InChIInChI=1S/C25H38NO2.HI/c1-4-6-18-26(3,19-7-5-2)20-13-21-28-24-17-12-11-16-23(24)25(27)22-14-9-8-10-15-22;/h8-12,14-17,25,27H,4-7,13,18-21H2,1-3H3;1H/q+1;/p-1
InChIKeyGIABAYFDQVEYAI-UHFFFAOYSA-M
XLogP2.59
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.49
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibutyl-[3-[2-[hydroxy(phenyl)methyl]phenoxy]propyl]-methylazanium iodide?
The IUPAC name of dibutyl-[3-[2-[hydroxy(phenyl)methyl]phenoxy]propyl]-methylazanium iodide (CID 25259) is dibutyl-[3-[2-[hydroxy(phenyl)methyl]phenoxy]propyl]-methylazanium iodide.
What is the SMILES notation for dibutyl-[3-[2-[hydroxy(phenyl)methyl]phenoxy]propyl]-methylazanium iodide?
The canonical SMILES for dibutyl-[3-[2-[hydroxy(phenyl)methyl]phenoxy]propyl]-methylazanium iodide is CCCC[N+](C)(CCCC)CCCOc1ccccc1C(O)c1ccccc1.[I-].
What is the InChIKey of dibutyl-[3-[2-[hydroxy(phenyl)methyl]phenoxy]propyl]-methylazanium iodide?
The InChIKey is GIABAYFDQVEYAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H38NO2.HI/c1-4-6-18-26(3,19-7-5-2)20-13-21-28-24-17-12-11-16-23(24)25(27)22-14-9-8-10-15-22;/h8-12,14-17,25,27H,4-7,13,18-21H2,1-3H3;1H/q+1;/p-1.
What are the key properties of dibutyl-[3-[2-[hydroxy(phenyl)methyl]phenoxy]propyl]-methylazanium iodide?
dibutyl-[3-[2-[hydroxy(phenyl)methyl]phenoxy]propyl]-methylazanium iodide has a molecular weight of 511.49 g/mol, XLogP of 2.59, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-[3-[2-[hydroxy(phenyl)methyl]phenoxy]propyl]-methylazanium iodide is sourced from PubChem (CID 25259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).