2-(2-heptadecylimidazol-1-yl)butanedioic acid

C24H42N2O4 — CID 71319367

IUPAC2-(2-heptadecylimidazol-1-yl)butanedioic acid
SMILESCCCCCCCCCCCCCCCCCc1nccn1C(CC(=O)O)C(=O)O
InChIInChI=1S/C24H42N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-18-19-26(22)21(24(29)30)20-23(27)28/h18-19,21H,2-17,20H2,1H3,(H,27,28)(H,29,30)
InChIKeyJYGAGCAAKURHID-UHFFFAOYSA-N
MW422.61 g/mol
LogP6.40
Rot. Bonds20

About 2-(2-heptadecylimidazol-1-yl)butanedioic acid

2-(2-heptadecylimidazol-1-yl)butanedioic acid (PubChem CID 71319367) has the molecular formula C24H42N2O4 and a molecular weight of 422.61 g/mol. Its IUPAC name is 2-(2-heptadecylimidazol-1-yl)butanedioic acid.

Molecular Properties

Compound Name2-(2-heptadecylimidazol-1-yl)butanedioic acid
PubChem CID71319367
Molecular FormulaC24H42N2O4
Molecular Weight422.61 g/mol
Exact Mass422.31
IUPAC Name2-(2-heptadecylimidazol-1-yl)butanedioic acid
SMILESCCCCCCCCCCCCCCCCCc1nccn1C(CC(=O)O)C(=O)O
InChIInChI=1S/C24H42N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-18-19-26(22)21(24(29)30)20-23(27)28/h18-19,21H,2-17,20H2,1H3,(H,27,28)(H,29,30)
InChIKeyJYGAGCAAKURHID-UHFFFAOYSA-N
XLogP6.40
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-heptadecylimidazol-1-yl)butanedioic acid?
The IUPAC name of 2-(2-heptadecylimidazol-1-yl)butanedioic acid (CID 71319367) is 2-(2-heptadecylimidazol-1-yl)butanedioic acid.
What is the SMILES notation for 2-(2-heptadecylimidazol-1-yl)butanedioic acid?
The canonical SMILES for 2-(2-heptadecylimidazol-1-yl)butanedioic acid is CCCCCCCCCCCCCCCCCc1nccn1C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(2-heptadecylimidazol-1-yl)butanedioic acid?
The InChIKey is JYGAGCAAKURHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-18-19-26(22)21(24(29)30)20-23(27)28/h18-19,21H,2-17,20H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 2-(2-heptadecylimidazol-1-yl)butanedioic acid?
2-(2-heptadecylimidazol-1-yl)butanedioic acid has a molecular weight of 422.61 g/mol, XLogP of 6.40, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-heptadecylimidazol-1-yl)butanedioic acid is sourced from PubChem (CID 71319367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).