12-[bis[12-(1,3-dioxoisoindol-2-yl)dodecyl]amino]dodecyl-trimethylazanium

C55H89N4O4+ — CID 118517529

IUPAC12-[bis[12-(1,3-dioxoisoindol-2-yl)dodecyl]amino]dodecyl-trimethylazanium
SMILESC[N+](C)(C)CCCCCCCCCCCCN(CCCCCCCCCCCCN1C(=O)c2ccccc2C1=O)CCCCCCCCCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C55H89N4O4/c1-59(2,3)47-37-27-21-15-9-8-12-18-24-34-44-56(42-32-22-16-10-4-6-13-19-25-35-45-57-52(60)48-38-28-29-39-49(48)53(57)61)43-33-23-17-11-5-7-14-20-26-36-46-58-54(62)50-40-30-31-41-51(50)55(58)63/h28-31,38-41H,4-27,32-37,42-47H2,1-3H3/q+1
InChIKeyPFPKGHQYNXIPAM-UHFFFAOYSA-N
MW870.34 g/mol
LogP13.29
Rot. Bonds39

About 12-[bis[12-(1,3-dioxoisoindol-2-yl)dodecyl]amino]dodecyl-trimethylazanium

12-[bis[12-(1,3-dioxoisoindol-2-yl)dodecyl]amino]dodecyl-trimethylazanium (PubChem CID 118517529) has the molecular formula C55H89N4O4+ and a molecular weight of 870.34 g/mol. Its IUPAC name is 12-[bis[12-(1,3-dioxoisoindol-2-yl)dodecyl]amino]dodecyl-trimethylazanium.

Molecular Properties

Compound Name12-[bis[12-(1,3-dioxoisoindol-2-yl)dodecyl]amino]dodecyl-trimethylazanium
PubChem CID118517529
Molecular FormulaC55H89N4O4+
Molecular Weight870.34 g/mol
Exact Mass869.69
IUPAC Name12-[bis[12-(1,3-dioxoisoindol-2-yl)dodecyl]amino]dodecyl-trimethylazanium
SMILESC[N+](C)(C)CCCCCCCCCCCCN(CCCCCCCCCCCCN1C(=O)c2ccccc2C1=O)CCCCCCCCCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C55H89N4O4/c1-59(2,3)47-37-27-21-15-9-8-12-18-24-34-44-56(42-32-22-16-10-4-6-13-19-25-35-45-57-52(60)48-38-28-29-39-49(48)53(57)61)43-33-23-17-11-5-7-14-20-26-36-46-58-54(62)50-40-30-31-41-51(50)55(58)63/h28-31,38-41H,4-27,32-37,42-47H2,1-3H3/q+1
InChIKeyPFPKGHQYNXIPAM-UHFFFAOYSA-N
XLogP13.29
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds39
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.34
LogP ≤ 513.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-(1,3-dioxoisoindol-2-yl)propyl-trimethylazanium
CID 19927294
2-[7-(dimethylamino)heptyl]isoindole-1,3-dione
CID 139959528
2-[2-(dioctylamino)ethyl]isoindole-1,3-dione
CID 170273237
3-(1,3-dioxoisoindol-2-yl)propyl-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]butyl]-dimethylazanium
CID 10770828
tetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium
CID 10056713
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-hexadecyl-dimethylazanium
CID 19834288
4-(1,3-dioxoisoindol-2-yl)butyl-tris[3-(1,3-dioxoisoindol-2-yl)propyl]azanium iodide
CID 10102249
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
7-[bis[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]heptanenitrile
CID 19811078
2-[4-[methyl(1-phenylethyl)amino]butyl]isoindole-1,3-dione
CID 18088905

Frequently Asked Questions

What is the IUPAC name of 12-[bis[12-(1,3-dioxoisoindol-2-yl)dodecyl]amino]dodecyl-trimethylazanium?
The IUPAC name of 12-[bis[12-(1,3-dioxoisoindol-2-yl)dodecyl]amino]dodecyl-trimethylazanium (CID 118517529) is 12-[bis[12-(1,3-dioxoisoindol-2-yl)dodecyl]amino]dodecyl-trimethylazanium.
What is the SMILES notation for 12-[bis[12-(1,3-dioxoisoindol-2-yl)dodecyl]amino]dodecyl-trimethylazanium?
The canonical SMILES for 12-[bis[12-(1,3-dioxoisoindol-2-yl)dodecyl]amino]dodecyl-trimethylazanium is C[N+](C)(C)CCCCCCCCCCCCN(CCCCCCCCCCCCN1C(=O)c2ccccc2C1=O)CCCCCCCCCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 12-[bis[12-(1,3-dioxoisoindol-2-yl)dodecyl]amino]dodecyl-trimethylazanium?
The InChIKey is PFPKGHQYNXIPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H89N4O4/c1-59(2,3)47-37-27-21-15-9-8-12-18-24-34-44-56(42-32-22-16-10-4-6-13-19-25-35-45-57-52(60)48-38-28-29-39-49(48)53(57)61)43-33-23-17-11-5-7-14-20-26-36-46-58-54(62)50-40-30-31-41-51(50)55(58)63/h28-31,38-41H,4-27,32-37,42-47H2,1-3H3/q+1.
What are the key properties of 12-[bis[12-(1,3-dioxoisoindol-2-yl)dodecyl]amino]dodecyl-trimethylazanium?
12-[bis[12-(1,3-dioxoisoindol-2-yl)dodecyl]amino]dodecyl-trimethylazanium has a molecular weight of 870.34 g/mol, XLogP of 13.29, 39 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[bis[12-(1,3-dioxoisoindol-2-yl)dodecyl]amino]dodecyl-trimethylazanium is sourced from PubChem (CID 118517529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).