tetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium

C48H48N5O8+ — CID 10056713

IUPACtetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium
SMILESO=C1c2ccccc2C(=O)N1CCCC[N+](CCCCN1C(=O)c2ccccc2C1=O)(CCCCN1C(=O)c2ccccc2C1=O)CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C48H48N5O8/c54-41-33-17-1-2-18-34(33)42(55)49(41)25-9-13-29-53(30-14-10-26-50-43(56)35-19-3-4-20-36(35)44(50)57,31-15-11-27-51-45(58)37-21-5-6-22-38(37)46(51)59)32-16-12-28-52-47(60)39-23-7-8-24-40(39)48(52)61/h1-8,17-24H,9-16,25-32H2/q+1
InChIKeyIURACEPPHUHCIB-UHFFFAOYSA-N
MW822.94 g/mol
LogP6.11
Rot. Bonds20

About tetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium

tetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium (PubChem CID 10056713) has the molecular formula C48H48N5O8+ and a molecular weight of 822.94 g/mol. Its IUPAC name is tetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium.

Molecular Properties

Compound Nametetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium
PubChem CID10056713
Molecular FormulaC48H48N5O8+
Molecular Weight822.94 g/mol
Exact Mass822.35
IUPAC Nametetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium
SMILESO=C1c2ccccc2C(=O)N1CCCC[N+](CCCCN1C(=O)c2ccccc2C1=O)(CCCCN1C(=O)c2ccccc2C1=O)CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C48H48N5O8/c54-41-33-17-1-2-18-34(33)42(55)49(41)25-9-13-29-53(30-14-10-26-50-43(56)35-19-3-4-20-36(35)44(50)57,31-15-11-27-51-45(58)37-21-5-6-22-38(37)46(51)59)32-16-12-28-52-47(60)39-23-7-8-24-40(39)48(52)61/h1-8,17-24H,9-16,25-32H2/q+1
InChIKeyIURACEPPHUHCIB-UHFFFAOYSA-N
XLogP6.11
TPSA149.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.94
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

4-(1,3-dioxoisoindol-2-yl)butyl-tris[3-(1,3-dioxoisoindol-2-yl)propyl]azanium iodide
CID 10102249
5-(1,3-dioxoisoindol-2-yl)pentyl-triethylazanium
CID 26723330
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
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-trimethylazanium
CID 19927294
3-(1,3-dioxoisoindol-2-yl)propyl-hexadecyl-dimethylazanium
CID 19834288
3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[6-(triethylazaniumyl)hexyl]azanium dibromide
CID 10099667
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
CID 88976080
CID 88976080
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
12-[bis[12-(1,3-dioxoisoindol-2-yl)dodecyl]amino]dodecyl-trimethylazanium
CID 118517529
3-(1,3-dioxoisoindol-2-yl)propan-1-olate
CID 140721734

Frequently Asked Questions

What is the IUPAC name of tetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium?
The IUPAC name of tetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium (CID 10056713) is tetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium.
What is the SMILES notation for tetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium?
The canonical SMILES for tetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium is O=C1c2ccccc2C(=O)N1CCCC[N+](CCCCN1C(=O)c2ccccc2C1=O)(CCCCN1C(=O)c2ccccc2C1=O)CCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of tetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium?
The InChIKey is IURACEPPHUHCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N5O8/c54-41-33-17-1-2-18-34(33)42(55)49(41)25-9-13-29-53(30-14-10-26-50-43(56)35-19-3-4-20-36(35)44(50)57,31-15-11-27-51-45(58)37-21-5-6-22-38(37)46(51)59)32-16-12-28-52-47(60)39-23-7-8-24-40(39)48(52)61/h1-8,17-24H,9-16,25-32H2/q+1.
What are the key properties of tetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium?
tetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium has a molecular weight of 822.94 g/mol, XLogP of 6.11, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium is sourced from PubChem (CID 10056713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).