3-(1,3-dioxoisoindol-2-yl)propyl-hexadecyl-dimethylazanium

C29H49N2O2+ — CID 19834288

IUPAC3-(1,3-dioxoisoindol-2-yl)propyl-hexadecyl-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H49N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-31(2,3)25-20-23-30-28(32)26-21-17-18-22-27(26)29(30)33/h17-18,21-22H,4-16,19-20,23-25H2,1-3H3/q+1
InChIKeyZUIMJDLAOXJAAH-UHFFFAOYSA-N
MW457.72 g/mol
LogP7.23
Rot. Bonds19

About 3-(1,3-dioxoisoindol-2-yl)propyl-hexadecyl-dimethylazanium

3-(1,3-dioxoisoindol-2-yl)propyl-hexadecyl-dimethylazanium (PubChem CID 19834288) has the molecular formula C29H49N2O2+ and a molecular weight of 457.72 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)propyl-hexadecyl-dimethylazanium.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)propyl-hexadecyl-dimethylazanium
PubChem CID19834288
Molecular FormulaC29H49N2O2+
Molecular Weight457.72 g/mol
Exact Mass457.38
IUPAC Name3-(1,3-dioxoisoindol-2-yl)propyl-hexadecyl-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H49N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-31(2,3)25-20-23-30-28(32)26-21-17-18-22-27(26)29(30)33/h17-18,21-22H,4-16,19-20,23-25H2,1-3H3/q+1
InChIKeyZUIMJDLAOXJAAH-UHFFFAOYSA-N
XLogP7.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.72
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze 3-(1,3-dioxoisoindol-2-yl)propyl-hexadecyl-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-dioxoisoindol-2-yl)propyl-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]butyl]-dimethylazanium
CID 10770828
3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-(triethylazaniumyl)hexyl]azanium dibromide
CID 10099667
decyl-[(1,3-dioxoisoindol-2-yl)methyl]-dimethylazanium bromide
CID 45048265
hexyl-[3-[18-[3-[hexyl(dimethyl)azaniumyl]propyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]propyl]-dimethylazanium
CID 22461843
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[12-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]dodecyl]-dimethylazanium dibromide
CID 46888353
3-(1,3-dioxoisoindol-2-yl)propyl-trimethylazanium
CID 19927294
4-(1,3-dioxoisoindol-2-yl)butyl-tris[3-(1,3-dioxoisoindol-2-yl)propyl]azanium iodide
CID 10102249
tetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium
CID 10056713
5-(1,3-dioxoisoindol-2-yl)pentyl-triethylazanium
CID 26723330
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]propyl]-dimethylazanium
CID 46888340
3-[13-[3-[dimethyl(propyl)azaniumyl]propyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl-dimethyl-propylazanium dibromide
CID 170900600
2-(5-pentoxypentyl)isoindole-1,3-dione
CID 139959537

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl-hexadecyl-dimethylazanium?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl-hexadecyl-dimethylazanium (CID 19834288) is 3-(1,3-dioxoisoindol-2-yl)propyl-hexadecyl-dimethylazanium.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)propyl-hexadecyl-dimethylazanium?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)propyl-hexadecyl-dimethylazanium is CCCCCCCCCCCCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)propyl-hexadecyl-dimethylazanium?
The InChIKey is ZUIMJDLAOXJAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-31(2,3)25-20-23-30-28(32)26-21-17-18-22-27(26)29(30)33/h17-18,21-22H,4-16,19-20,23-25H2,1-3H3/q+1.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)propyl-hexadecyl-dimethylazanium?
3-(1,3-dioxoisoindol-2-yl)propyl-hexadecyl-dimethylazanium has a molecular weight of 457.72 g/mol, XLogP of 7.23, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)propyl-hexadecyl-dimethylazanium is sourced from PubChem (CID 19834288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).