benzene-1,2,4-tricarboxylic acid;tris(2-(2-undecyl-4,5-dihydroimidazol-1-yl)propanenitrile)

C60H99N9O6 — CID 174166298

IUPACbenzene-1,2,4-tricarboxylic acid;tris(2-(2-undecyl-4,5-dihydroimidazol-1-yl)propanenitrile)
SMILESCCCCCCCCCCCC1=NCCN1C(C)C#N.CCCCCCCCCCCC1=NCCN1C(C)C#N.CCCCCCCCCCCC1=NCCN1C(C)C#N.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/3C17H31N3.C9H6O6/c3*1-3-4-5-6-7-8-9-10-11-12-17-19-13-14-20(17)16(2)15-18;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h3*16H,3-14H2,1-2H3;1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyVTFDXEALTIBIBR-UHFFFAOYSA-N
MW1042.51 g/mol
LogP14.38
Rot. Bonds36

About benzene-1,2,4-tricarboxylic acid;tris(2-(2-undecyl-4,5-dihydroimidazol-1-yl)propanenitrile)

benzene-1,2,4-tricarboxylic acid;tris(2-(2-undecyl-4,5-dihydroimidazol-1-yl)propanenitrile) (PubChem CID 174166298) has the molecular formula C60H99N9O6 and a molecular weight of 1042.51 g/mol. Its IUPAC name is benzene-1,2,4-tricarboxylic acid;tris(2-(2-undecyl-4,5-dihydroimidazol-1-yl)propanenitrile).

Molecular Properties

Compound Namebenzene-1,2,4-tricarboxylic acid;tris(2-(2-undecyl-4,5-dihydroimidazol-1-yl)propanenitrile)
PubChem CID174166298
Molecular FormulaC60H99N9O6
Molecular Weight1042.51 g/mol
Exact Mass1041.77
IUPAC Namebenzene-1,2,4-tricarboxylic acid;tris(2-(2-undecyl-4,5-dihydroimidazol-1-yl)propanenitrile)
SMILESCCCCCCCCCCCC1=NCCN1C(C)C#N.CCCCCCCCCCCC1=NCCN1C(C)C#N.CCCCCCCCCCCC1=NCCN1C(C)C#N.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/3C17H31N3.C9H6O6/c3*1-3-4-5-6-7-8-9-10-11-12-17-19-13-14-20(17)16(2)15-18;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h3*16H,3-14H2,1-2H3;1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyVTFDXEALTIBIBR-UHFFFAOYSA-N
XLogP14.38
TPSA230.07 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001042.51
LogP ≤ 514.38
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

2-hexadecyl-1-(1-octadecoxyethyl)-4,5-dihydroimidazole
CID 67786332
2-(2-undecyl-4,5-dihydroimidazol-1-yl)propanedioic acid
CID 154332783
2-nonyl-1-propan-2-yl-4,5-dihydroimidazole
CID 19844003
2-heptadecylterephthalic acid
CID 19597057
3-(2-octadecyl-4,5-dihydroimidazol-1-yl)pentanoic acid
CID 122613373
1-(2-decyl-4,5-dihydroimidazol-1-yl)ethanamine
CID 57179033
benzene-1,2,4-tricarboxylic acid;1-(2-undecyl-1H-imidazol-5-yl)ethanamine
CID 174884149
3-(2-decyl-4,5-dihydroimidazol-1-yl)hexanoic acid
CID 122611617
1-(2-decyl-4,5-dihydroimidazol-1-yl)propan-1-ol
CID 70256872
N-[1-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethyl]octadecanamide
CID 67907386
1-[2-[(E)-pentadec-6-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101328078
N-[2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)propyl]octadecanamide
CID 177084896

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,4-tricarboxylic acid;tris(2-(2-undecyl-4,5-dihydroimidazol-1-yl)propanenitrile)?
The IUPAC name of benzene-1,2,4-tricarboxylic acid;tris(2-(2-undecyl-4,5-dihydroimidazol-1-yl)propanenitrile) (CID 174166298) is benzene-1,2,4-tricarboxylic acid;tris(2-(2-undecyl-4,5-dihydroimidazol-1-yl)propanenitrile).
What is the SMILES notation for benzene-1,2,4-tricarboxylic acid;tris(2-(2-undecyl-4,5-dihydroimidazol-1-yl)propanenitrile)?
The canonical SMILES for benzene-1,2,4-tricarboxylic acid;tris(2-(2-undecyl-4,5-dihydroimidazol-1-yl)propanenitrile) is CCCCCCCCCCCC1=NCCN1C(C)C#N.CCCCCCCCCCCC1=NCCN1C(C)C#N.CCCCCCCCCCCC1=NCCN1C(C)C#N.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of benzene-1,2,4-tricarboxylic acid;tris(2-(2-undecyl-4,5-dihydroimidazol-1-yl)propanenitrile)?
The InChIKey is VTFDXEALTIBIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H31N3.C9H6O6/c3*1-3-4-5-6-7-8-9-10-11-12-17-19-13-14-20(17)16(2)15-18;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h3*16H,3-14H2,1-2H3;1-3H,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of benzene-1,2,4-tricarboxylic acid;tris(2-(2-undecyl-4,5-dihydroimidazol-1-yl)propanenitrile)?
benzene-1,2,4-tricarboxylic acid;tris(2-(2-undecyl-4,5-dihydroimidazol-1-yl)propanenitrile) has a molecular weight of 1042.51 g/mol, XLogP of 14.38, 36 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,4-tricarboxylic acid;tris(2-(2-undecyl-4,5-dihydroimidazol-1-yl)propanenitrile) is sourced from PubChem (CID 174166298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).