2-[2-aminoicosanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride

C32H61Cl2N3O2 — CID 118705561

IUPAC2-[2-aminoicosanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCC(N)C(=O)N(CC[N+](C)(C)C)OCc1ccccc1.Cl.[Cl-]
InChIInChI=1S/C32H60N3O2.2ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-31(33)32(36)34(27-28-35(2,3)4)37-29-30-24-21-20-22-25-30;;/h20-22,24-25,31H,5-19,23,26-29,33H2,1-4H3;2*1H/q+1;;/p-1
InChIKeyHFAQTAWVKQWZOZ-UHFFFAOYSA-M
MW590.77 g/mol
LogP5.06
Rot. Bonds24

About 2-[2-aminoicosanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride

2-[2-aminoicosanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride (PubChem CID 118705561) has the molecular formula C32H61Cl2N3O2 and a molecular weight of 590.77 g/mol. Its IUPAC name is 2-[2-aminoicosanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride.

Molecular Properties

Compound Name2-[2-aminoicosanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride
PubChem CID118705561
Molecular FormulaC32H61Cl2N3O2
Molecular Weight590.77 g/mol
Exact Mass589.41
IUPAC Name2-[2-aminoicosanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCC(N)C(=O)N(CC[N+](C)(C)C)OCc1ccccc1.Cl.[Cl-]
InChIInChI=1S/C32H60N3O2.2ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-31(33)32(36)34(27-28-35(2,3)4)37-29-30-24-21-20-22-25-30;;/h20-22,24-25,31H,5-19,23,26-29,33H2,1-4H3;2*1H/q+1;;/p-1
InChIKeyHFAQTAWVKQWZOZ-UHFFFAOYSA-M
XLogP5.06
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.77
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[2-aminoicosanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride?
The IUPAC name of 2-[2-aminoicosanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride (CID 118705561) is 2-[2-aminoicosanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride.
What is the SMILES notation for 2-[2-aminoicosanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride?
The canonical SMILES for 2-[2-aminoicosanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride is CCCCCCCCCCCCCCCCCCC(N)C(=O)N(CC[N+](C)(C)C)OCc1ccccc1.Cl.[Cl-].
What is the InChIKey of 2-[2-aminoicosanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride?
The InChIKey is HFAQTAWVKQWZOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H60N3O2.2ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-31(33)32(36)34(27-28-35(2,3)4)37-29-30-24-21-20-22-25-30;;/h20-22,24-25,31H,5-19,23,26-29,33H2,1-4H3;2*1H/q+1;;/p-1.
What are the key properties of 2-[2-aminoicosanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride?
2-[2-aminoicosanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride has a molecular weight of 590.77 g/mol, XLogP of 5.06, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-aminoicosanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride is sourced from PubChem (CID 118705561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).