benzene-1,2,4-tricarboxylate;tris(3-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile)

C60H93N9O6 — CID 23160481

IUPACbenzene-1,2,4-tricarboxylate;tris(3-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile)
SMILESCCCCCCCCCCCC1=NC=C[NH+]1CCC#N.CCCCCCCCCCCC1=NC=C[NH+]1CCC#N.CCCCCCCCCCCC1=NC=C[NH+]1CCC#N.O=C([O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1
InChIInChI=1S/3C17H29N3.C9H6O6/c3*1-2-3-4-5-6-7-8-9-10-12-17-19-14-16-20(17)15-11-13-18;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h3*14,16H,2-12,15H2,1H3;1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyNUYFLKOUUYIEAK-UHFFFAOYSA-N
MW1036.46 g/mol
LogP7.54
Rot. Bonds39

About benzene-1,2,4-tricarboxylate;tris(3-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile)

benzene-1,2,4-tricarboxylate;tris(3-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile) (PubChem CID 23160481) has the molecular formula C60H93N9O6 and a molecular weight of 1036.46 g/mol. Its IUPAC name is benzene-1,2,4-tricarboxylate;tris(3-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile).

Molecular Properties

Compound Namebenzene-1,2,4-tricarboxylate;tris(3-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile)
PubChem CID23160481
Molecular FormulaC60H93N9O6
Molecular Weight1036.46 g/mol
Exact Mass1035.72
IUPAC Namebenzene-1,2,4-tricarboxylate;tris(3-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile)
SMILESCCCCCCCCCCCC1=NC=C[NH+]1CCC#N.CCCCCCCCCCCC1=NC=C[NH+]1CCC#N.CCCCCCCCCCCC1=NC=C[NH+]1CCC#N.O=C([O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1
InChIInChI=1S/3C17H29N3.C9H6O6/c3*1-2-3-4-5-6-7-8-9-10-12-17-19-14-16-20(17)15-11-13-18;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h3*14,16H,2-12,15H2,1H3;1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyNUYFLKOUUYIEAK-UHFFFAOYSA-N
XLogP7.54
TPSA242.16 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds39
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001036.46
LogP ≤ 57.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,2,4-tricarboxylate;tris(2-(2-undecyl-4,5-dihydro-1H-imidazol-1-ium-1-yl)propanenitrile)
CID 141054367
2-(2-undecyl-1H-imidazol-1-ium-1-yl)ethanol
CID 154174238
disodium;2-hexadecylterephthalate
CID 101326237
disodium;4-dodecylphthalate
CID 158613546
disodium;4-octylphthalate
CID 101286981
4-hexoxycarbonylbenzene-1,3-dicarboxylate
CID 71442317
benzene-1,2,4-tricarboxylate;tris(1-ethyl-2-methylimidazol-1-ium-1-carbonitrile)
CID 173182752
ethyl sulfate;2-(2-octyl-1H-imidazol-1-ium-1-yl)ethanol
CID 158753035
3-octylbenzoate
CID 140615261
sodium 4-decylbenzoate
CID 68743346
2-butyl-1-methyl-1H-imidazol-1-ium acetate
CID 67264391
3-(2-undecyl-1H-imidazol-3-ium-3-yl)propanenitrile benzoate
CID 157407361

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,4-tricarboxylate;tris(3-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile)?
The IUPAC name of benzene-1,2,4-tricarboxylate;tris(3-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile) (CID 23160481) is benzene-1,2,4-tricarboxylate;tris(3-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile).
What is the SMILES notation for benzene-1,2,4-tricarboxylate;tris(3-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile)?
The canonical SMILES for benzene-1,2,4-tricarboxylate;tris(3-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile) is CCCCCCCCCCCC1=NC=C[NH+]1CCC#N.CCCCCCCCCCCC1=NC=C[NH+]1CCC#N.CCCCCCCCCCCC1=NC=C[NH+]1CCC#N.O=C([O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1.
What is the InChIKey of benzene-1,2,4-tricarboxylate;tris(3-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile)?
The InChIKey is NUYFLKOUUYIEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H29N3.C9H6O6/c3*1-2-3-4-5-6-7-8-9-10-12-17-19-14-16-20(17)15-11-13-18;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h3*14,16H,2-12,15H2,1H3;1-3H,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of benzene-1,2,4-tricarboxylate;tris(3-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile)?
benzene-1,2,4-tricarboxylate;tris(3-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile) has a molecular weight of 1036.46 g/mol, XLogP of 7.54, 39 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,4-tricarboxylate;tris(3-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile) is sourced from PubChem (CID 23160481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).