tetrakis[3-(1,3-dioxoisoindol-2-yl)propyl]azanium iodide

C44H40IN5O8 — CID 11136700

IUPACtetrakis[3-(1,3-dioxoisoindol-2-yl)propyl]azanium iodide
SMILESO=C1c2ccccc2C(=O)N1CCC[N+](CCCN1C(=O)c2ccccc2C1=O)(CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O.[I-]
InChIInChI=1S/C44H40N5O8.HI/c50-37-29-13-1-2-14-30(29)38(51)45(37)21-9-25-49(26-10-22-46-39(52)31-15-3-4-16-32(31)40(46)53,27-11-23-47-41(54)33-17-5-6-18-34(33)42(47)55)28-12-24-48-43(56)35-19-7-8-20-36(35)44(48)57;/h1-8,13-20H,9-12,21-28H2;1H/q+1;/p-1
InChIKeyFYXZGFDHUBMPOW-UHFFFAOYSA-M
MW893.74 g/mol
LogP1.55
Rot. Bonds16

About tetrakis[3-(1,3-dioxoisoindol-2-yl)propyl]azanium iodide

tetrakis[3-(1,3-dioxoisoindol-2-yl)propyl]azanium iodide (PubChem CID 11136700) has the molecular formula C44H40IN5O8 and a molecular weight of 893.74 g/mol. Its IUPAC name is tetrakis[3-(1,3-dioxoisoindol-2-yl)propyl]azanium iodide.

Molecular Properties

Compound Nametetrakis[3-(1,3-dioxoisoindol-2-yl)propyl]azanium iodide
PubChem CID11136700
Molecular FormulaC44H40IN5O8
Molecular Weight893.74 g/mol
Exact Mass893.19
IUPAC Nametetrakis[3-(1,3-dioxoisoindol-2-yl)propyl]azanium iodide
SMILESO=C1c2ccccc2C(=O)N1CCC[N+](CCCN1C(=O)c2ccccc2C1=O)(CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O.[I-]
InChIInChI=1S/C44H40N5O8.HI/c50-37-29-13-1-2-14-30(29)38(51)45(37)21-9-25-49(26-10-22-46-39(52)31-15-3-4-16-32(31)40(46)53,27-11-23-47-41(54)33-17-5-6-18-34(33)42(47)55)28-12-24-48-43(56)35-19-7-8-20-36(35)44(48)57;/h1-8,13-20H,9-12,21-28H2;1H/q+1;/p-1
InChIKeyFYXZGFDHUBMPOW-UHFFFAOYSA-M
XLogP1.55
TPSA149.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500893.74
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N,N'-Trimethylenediphthalimide
CID 248109
Hexamethylenebis(dimethyl-(3-phthalimidopropyl)ammonium bromide)
CID 167961
3-(1,3-Dioxoisoindol-2-yl)propyl-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium
CID 167962
Heptane-1,7-bis(dimethyl-3'-phthalimidopropylammonium)
CID 168057
Dimethyl-W84
CID 10350027
10-(1,3-Dioxoisoindolin-2-yl)decyl-triphenyl-phosphonium
CID 70681177
2-[4-(1,3-Dihydroisoindol-2-yl)butyl]isoindole-1,3-dione
CID 127052466
3-(1,3-Dioxobenzo[f]isoindol-2-yl)propyl-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium
CID 405254
3-(1,3-Dioxoisoindol-2-yl)propyl-[7-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]heptyl]-dimethylazanium dibromide
CID 9987442
2-[3-[Cyclohexyl-[6-[cyclohexyl-[3-(1,3-dioxoisoindol-2-yl)propyl]amino]hexyl]amino]propyl]isoindole-1,3-dione
CID 10009514
3-[(1Z)-1-benzylidene-3-oxoisoindol-2-yl]propyl-[6-[3-[(1E)-1-benzylidene-3-oxoisoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium
CID 10055492
3-(1,3-Dioxoisoindol-2-yl)propyl-[10-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]decyl]-dimethylazanium dibromide
CID 10509364

Frequently Asked Questions

What is the IUPAC name of tetrakis[3-(1,3-dioxoisoindol-2-yl)propyl]azanium iodide?
The IUPAC name of tetrakis[3-(1,3-dioxoisoindol-2-yl)propyl]azanium iodide (CID 11136700) is tetrakis[3-(1,3-dioxoisoindol-2-yl)propyl]azanium iodide.
What is the SMILES notation for tetrakis[3-(1,3-dioxoisoindol-2-yl)propyl]azanium iodide?
The canonical SMILES for tetrakis[3-(1,3-dioxoisoindol-2-yl)propyl]azanium iodide is O=C1c2ccccc2C(=O)N1CCC[N+](CCCN1C(=O)c2ccccc2C1=O)(CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O.[I-].
What is the InChIKey of tetrakis[3-(1,3-dioxoisoindol-2-yl)propyl]azanium iodide?
The InChIKey is FYXZGFDHUBMPOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H40N5O8.HI/c50-37-29-13-1-2-14-30(29)38(51)45(37)21-9-25-49(26-10-22-46-39(52)31-15-3-4-16-32(31)40(46)53,27-11-23-47-41(54)33-17-5-6-18-34(33)42(47)55)28-12-24-48-43(56)35-19-7-8-20-36(35)44(48)57;/h1-8,13-20H,9-12,21-28H2;1H/q+1;/p-1.
What are the key properties of tetrakis[3-(1,3-dioxoisoindol-2-yl)propyl]azanium iodide?
tetrakis[3-(1,3-dioxoisoindol-2-yl)propyl]azanium iodide has a molecular weight of 893.74 g/mol, XLogP of 1.55, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis[3-(1,3-dioxoisoindol-2-yl)propyl]azanium iodide is sourced from PubChem (CID 11136700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).