benzene-1,2,4-tricarboxylic acid;1-(2-undecyl-1H-imidazol-5-yl)ethanamine

C25H37N3O6 — CID 174884149

IUPACbenzene-1,2,4-tricarboxylic acid;1-(2-undecyl-1H-imidazol-5-yl)ethanamine
SMILESCCCCCCCCCCCc1ncc(C(C)N)[nH]1.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C16H31N3.C9H6O6/c1-3-4-5-6-7-8-9-10-11-12-16-18-13-15(19-16)14(2)17;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h13-14H,3-12,17H2,1-2H3,(H,18,19);1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyKZGSVCCORGHDSF-UHFFFAOYSA-N
MW475.59 g/mol
LogP5.28
Rot. Bonds14

About benzene-1,2,4-tricarboxylic acid;1-(2-undecyl-1H-imidazol-5-yl)ethanamine

benzene-1,2,4-tricarboxylic acid;1-(2-undecyl-1H-imidazol-5-yl)ethanamine (PubChem CID 174884149) has the molecular formula C25H37N3O6 and a molecular weight of 475.59 g/mol. Its IUPAC name is benzene-1,2,4-tricarboxylic acid;1-(2-undecyl-1H-imidazol-5-yl)ethanamine.

Molecular Properties

Compound Namebenzene-1,2,4-tricarboxylic acid;1-(2-undecyl-1H-imidazol-5-yl)ethanamine
PubChem CID174884149
Molecular FormulaC25H37N3O6
Molecular Weight475.59 g/mol
Exact Mass475.27
IUPAC Namebenzene-1,2,4-tricarboxylic acid;1-(2-undecyl-1H-imidazol-5-yl)ethanamine
SMILESCCCCCCCCCCCc1ncc(C(C)N)[nH]1.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C16H31N3.C9H6O6/c1-3-4-5-6-7-8-9-10-11-12-16-18-13-15(19-16)14(2)17;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h13-14H,3-12,17H2,1-2H3,(H,18,19);1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyKZGSVCCORGHDSF-UHFFFAOYSA-N
XLogP5.28
TPSA166.60 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-pentoxyethoxycarbonyl)terephthalic acid
CID 68842974
2-heptadecylterephthalic acid
CID 19597057
acetic acid;2,5-dihexyl-1H-imidazole
CID 175376233
4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132
4-decoxycarbonylphthalic acid
CID 22757980
2-hexadecan-8-yloxycarbonylterephthalic acid
CID 67228462
2-pentadecyl-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 158269764
2-octadecoxyterephthalic acid
CID 142668937
benzene-1,2,4-tricarboxylic acid;tris(2-(2-undecyl-4,5-dihydroimidazol-1-yl)propanenitrile)
CID 174166298
N-[1-(2-heptadecyl-1H-imidazol-5-yl)ethyl]octadecanamide;hydrochloride
CID 141380528
2-heptyl-4-oxo-3H-quinazoline-6-carboxylic acid
CID 135711228
2-(2-undecyl-1H-imidazol-5-yl)propanenitrile
CID 161351780

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,4-tricarboxylic acid;1-(2-undecyl-1H-imidazol-5-yl)ethanamine?
The IUPAC name of benzene-1,2,4-tricarboxylic acid;1-(2-undecyl-1H-imidazol-5-yl)ethanamine (CID 174884149) is benzene-1,2,4-tricarboxylic acid;1-(2-undecyl-1H-imidazol-5-yl)ethanamine.
What is the SMILES notation for benzene-1,2,4-tricarboxylic acid;1-(2-undecyl-1H-imidazol-5-yl)ethanamine?
The canonical SMILES for benzene-1,2,4-tricarboxylic acid;1-(2-undecyl-1H-imidazol-5-yl)ethanamine is CCCCCCCCCCCc1ncc(C(C)N)[nH]1.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of benzene-1,2,4-tricarboxylic acid;1-(2-undecyl-1H-imidazol-5-yl)ethanamine?
The InChIKey is KZGSVCCORGHDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3.C9H6O6/c1-3-4-5-6-7-8-9-10-11-12-16-18-13-15(19-16)14(2)17;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h13-14H,3-12,17H2,1-2H3,(H,18,19);1-3H,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of benzene-1,2,4-tricarboxylic acid;1-(2-undecyl-1H-imidazol-5-yl)ethanamine?
benzene-1,2,4-tricarboxylic acid;1-(2-undecyl-1H-imidazol-5-yl)ethanamine has a molecular weight of 475.59 g/mol, XLogP of 5.28, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,4-tricarboxylic acid;1-(2-undecyl-1H-imidazol-5-yl)ethanamine is sourced from PubChem (CID 174884149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).