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

C28H53Cl2N3O2 — CID 118705560

IUPAC2-[2-aminohexadecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride
SMILESCCCCCCCCCCCCCCC(N)C(=O)N(CC[N+](C)(C)C)OCc1ccccc1.Cl.[Cl-]
InChIInChI=1S/C28H52N3O2.2ClH/c1-5-6-7-8-9-10-11-12-13-14-15-19-22-27(29)28(32)30(23-24-31(2,3)4)33-25-26-20-17-16-18-21-26;;/h16-18,20-21,27H,5-15,19,22-25,29H2,1-4H3;2*1H/q+1;;/p-1
InChIKeyOEVYCOPLUKPRBS-UHFFFAOYSA-M
MW534.66 g/mol
LogP3.50
Rot. Bonds20

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

2-[2-aminohexadecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride (PubChem CID 118705560) has the molecular formula C28H53Cl2N3O2 and a molecular weight of 534.66 g/mol. Its IUPAC name is 2-[2-aminohexadecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride.

Molecular Properties

Compound Name2-[2-aminohexadecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride
PubChem CID118705560
Molecular FormulaC28H53Cl2N3O2
Molecular Weight534.66 g/mol
Exact Mass533.35
IUPAC Name2-[2-aminohexadecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride
SMILESCCCCCCCCCCCCCCC(N)C(=O)N(CC[N+](C)(C)C)OCc1ccccc1.Cl.[Cl-]
InChIInChI=1S/C28H52N3O2.2ClH/c1-5-6-7-8-9-10-11-12-13-14-15-19-22-27(29)28(32)30(23-24-31(2,3)4)33-25-26-20-17-16-18-21-26;;/h16-18,20-21,27H,5-15,19,22-25,29H2,1-4H3;2*1H/q+1;;/p-1
InChIKeyOEVYCOPLUKPRBS-UHFFFAOYSA-M
XLogP3.50
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 53.50
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-aminohexadecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride?
The IUPAC name of 2-[2-aminohexadecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride (CID 118705560) is 2-[2-aminohexadecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride.
What is the SMILES notation for 2-[2-aminohexadecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride?
The canonical SMILES for 2-[2-aminohexadecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride is CCCCCCCCCCCCCCC(N)C(=O)N(CC[N+](C)(C)C)OCc1ccccc1.Cl.[Cl-].
What is the InChIKey of 2-[2-aminohexadecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride?
The InChIKey is OEVYCOPLUKPRBS-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H52N3O2.2ClH/c1-5-6-7-8-9-10-11-12-13-14-15-19-22-27(29)28(32)30(23-24-31(2,3)4)33-25-26-20-17-16-18-21-26;;/h16-18,20-21,27H,5-15,19,22-25,29H2,1-4H3;2*1H/q+1;;/p-1.
What are the key properties of 2-[2-aminohexadecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride?
2-[2-aminohexadecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride has a molecular weight of 534.66 g/mol, XLogP of 3.50, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-aminohexadecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride is sourced from PubChem (CID 118705560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).