[2-(1,3-dioxoisoindol-2-yl)oxy-2-octadecylicosyl]-trimethylazanium

C49H89N2O3+ — CID 175305661

IUPAC[2-(1,3-dioxoisoindol-2-yl)oxy-2-octadecylicosyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(C[N+](C)(C)C)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C49H89N2O3/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-42-49(44-51(3,4)5,54-50-47(52)45-40-36-37-41-46(45)48(50)53)43-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36-37,40-41H,6-35,38-39,42-44H2,1-5H3/q+1
InChIKeyLCGKCOXNBCNDFG-UHFFFAOYSA-N
MW754.26 g/mol
LogP14.96
Rot. Bonds38

About [2-(1,3-dioxoisoindol-2-yl)oxy-2-octadecylicosyl]-trimethylazanium

[2-(1,3-dioxoisoindol-2-yl)oxy-2-octadecylicosyl]-trimethylazanium (PubChem CID 175305661) has the molecular formula C49H89N2O3+ and a molecular weight of 754.26 g/mol. Its IUPAC name is [2-(1,3-dioxoisoindol-2-yl)oxy-2-octadecylicosyl]-trimethylazanium.

Molecular Properties

Compound Name[2-(1,3-dioxoisoindol-2-yl)oxy-2-octadecylicosyl]-trimethylazanium
PubChem CID175305661
Molecular FormulaC49H89N2O3+
Molecular Weight754.26 g/mol
Exact Mass753.69
IUPAC Name[2-(1,3-dioxoisoindol-2-yl)oxy-2-octadecylicosyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(C[N+](C)(C)C)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C49H89N2O3/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-42-49(44-51(3,4)5,54-50-47(52)45-40-36-37-41-46(45)48(50)53)43-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36-37,40-41H,6-35,38-39,42-44H2,1-5H3/q+1
InChIKeyLCGKCOXNBCNDFG-UHFFFAOYSA-N
XLogP14.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.26
LogP ≤ 514.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-(1,3-dioxoisoindol-2-yl)oxy-2-octadecylicosyl]-trimethylazanium?
The IUPAC name of [2-(1,3-dioxoisoindol-2-yl)oxy-2-octadecylicosyl]-trimethylazanium (CID 175305661) is [2-(1,3-dioxoisoindol-2-yl)oxy-2-octadecylicosyl]-trimethylazanium.
What is the SMILES notation for [2-(1,3-dioxoisoindol-2-yl)oxy-2-octadecylicosyl]-trimethylazanium?
The canonical SMILES for [2-(1,3-dioxoisoindol-2-yl)oxy-2-octadecylicosyl]-trimethylazanium is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(C[N+](C)(C)C)ON1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(1,3-dioxoisoindol-2-yl)oxy-2-octadecylicosyl]-trimethylazanium?
The InChIKey is LCGKCOXNBCNDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H89N2O3/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-42-49(44-51(3,4)5,54-50-47(52)45-40-36-37-41-46(45)48(50)53)43-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36-37,40-41H,6-35,38-39,42-44H2,1-5H3/q+1.
What are the key properties of [2-(1,3-dioxoisoindol-2-yl)oxy-2-octadecylicosyl]-trimethylazanium?
[2-(1,3-dioxoisoindol-2-yl)oxy-2-octadecylicosyl]-trimethylazanium has a molecular weight of 754.26 g/mol, XLogP of 14.96, 38 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-dioxoisoindol-2-yl)oxy-2-octadecylicosyl]-trimethylazanium is sourced from PubChem (CID 175305661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).