3-(1,3-dioxoisoindol-2-yl)propyl-trimethylazanium

C14H19N2O2+ — CID 19927294

IUPAC3-(1,3-dioxoisoindol-2-yl)propyl-trimethylazanium
SMILESC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H19N2O2/c1-16(2,3)10-6-9-15-13(17)11-7-4-5-8-12(11)14(15)18/h4-5,7-8H,6,9-10H2,1-3H3/q+1
InChIKeyITUYZKDPJCZALT-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.38
Rot. Bonds4

About 3-(1,3-dioxoisoindol-2-yl)propyl-trimethylazanium

3-(1,3-dioxoisoindol-2-yl)propyl-trimethylazanium (PubChem CID 19927294) has the molecular formula C14H19N2O2+ and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)propyl-trimethylazanium.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)propyl-trimethylazanium
PubChem CID19927294
Molecular FormulaC14H19N2O2+
Molecular Weight247.32 g/mol
Exact Mass247.14
IUPAC Name3-(1,3-dioxoisoindol-2-yl)propyl-trimethylazanium
SMILESC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H19N2O2/c1-16(2,3)10-6-9-15-13(17)11-7-4-5-8-12(11)14(15)18/h4-5,7-8H,6,9-10H2,1-3H3/q+1
InChIKeyITUYZKDPJCZALT-UHFFFAOYSA-N
XLogP1.38
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)propyl-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]butyl]-dimethylazanium
CID 10770828
12-[bis[12-(1,3-dioxoisoindol-2-yl)dodecyl]amino]dodecyl-trimethylazanium
CID 118517529
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
3-(1,3-dioxoisoindol-2-yl)propyl-hexadecyl-dimethylazanium
CID 19834288
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
3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-(triethylazaniumyl)hexyl]azanium dibromide
CID 10099667
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-[18-[3-[dimethyl-[3-(trimethylazaniumyl)propyl]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-dimethyl-[3-(trimethylazaniumyl)propyl]azanium
CID 176556748
3-(1,3-dioxoisoindol-2-yl)propan-1-olate
CID 140721734
CID 57427465
CID 57427465

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl-trimethylazanium?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl-trimethylazanium (CID 19927294) is 3-(1,3-dioxoisoindol-2-yl)propyl-trimethylazanium.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)propyl-trimethylazanium?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)propyl-trimethylazanium is C[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)propyl-trimethylazanium?
The InChIKey is ITUYZKDPJCZALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N2O2/c1-16(2,3)10-6-9-15-13(17)11-7-4-5-8-12(11)14(15)18/h4-5,7-8H,6,9-10H2,1-3H3/q+1.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)propyl-trimethylazanium?
3-(1,3-dioxoisoindol-2-yl)propyl-trimethylazanium has a molecular weight of 247.32 g/mol, XLogP of 1.38, 4 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-trimethylazanium is sourced from PubChem (CID 19927294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).