3,4-dihydroxybenzoic acid;N-methyl-3-[2-[2-[2-[2-[[1-(3-methylbutyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide

C27H44N4O10 — CID 163922208

About 3,4-dihydroxybenzoic acid;N-methyl-3-[2-[2-[2-[2-[[1-(3-methylbutyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide

3,4-dihydroxybenzoic acid;N-methyl-3-[2-[2-[2-[2-[[1-(3-methylbutyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (PubChem CID 163922208) has the molecular formula C27H44N4O10 and a molecular weight of 584.67 g/mol. Its IUPAC name is 3,4-dihydroxybenzoic acid;N-methyl-3-[2-[2-[2-[2-[[1-(3-methylbutyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide.

Molecular Properties

• Compound Name: 3,4-dihydroxybenzoic acid;N-methyl-3-[2-[2-[2-[2-[[1-(3-methylbutyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
• PubChem CID: 163922208
• Molecular Formula: C27H44N4O10
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.31
• IUPAC Name: 3,4-dihydroxybenzoic acid;N-methyl-3-[2-[2-[2-[2-[[1-(3-methylbutyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
• SMILES: CNC(=O)CCOCCOCCOCCOCCOCc1cn(CCC(C)C)nn1.O=C(O)c1ccc(O)c(O)c1
• InChI: InChI=1S/C20H38N4O6.C7H6O4/c1-18(2)4-6-24-16-19(22-23-24)17-30-15-14-29-13-12-28-11-10-27-9-8-26-7-5-20(25)21-3;8-5-2-1-4(7(10)11)3-6(5)9/h16,18H,4-15,17H2,1-3H3,(H,21,25);1-3,8-9H,(H,10,11)
• InChIKey: RBJKCZBZGOTHRT-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 183.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxybenzoic acid;N-methyl-3-[2-[2-[2-[2-[[1-(3-methylbutyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

The IUPAC name of 3,4-dihydroxybenzoic acid;N-methyl-3-[2-[2-[2-[2-[[1-(3-methylbutyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (CID 163922208) is 3,4-dihydroxybenzoic acid;N-methyl-3-[2-[2-[2-[2-[[1-(3-methylbutyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide.

What is the SMILES notation for 3,4-dihydroxybenzoic acid;N-methyl-3-[2-[2-[2-[2-[[1-(3-methylbutyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

The canonical SMILES for 3,4-dihydroxybenzoic acid;N-methyl-3-[2-[2-[2-[2-[[1-(3-methylbutyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is CNC(=O)CCOCCOCCOCCOCCOCc1cn(CCC(C)C)nn1.O=C(O)c1ccc(O)c(O)c1.

What is the InChIKey of 3,4-dihydroxybenzoic acid;N-methyl-3-[2-[2-[2-[2-[[1-(3-methylbutyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

The InChIKey is RBJKCZBZGOTHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O6.C7H6O4/c1-18(2)4-6-24-16-19(22-23-24)17-30-15-14-29-13-12-28-11-10-27-9-8-26-7-5-20(25)21-3;8-5-2-1-4(7(10)11)3-6(5)9/h16,18H,4-15,17H2,1-3H3,(H,21,25);1-3,8-9H,(H,10,11).

What are the key properties of 3,4-dihydroxybenzoic acid;N-methyl-3-[2-[2-[2-[2-[[1-(3-methylbutyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?

3,4-dihydroxybenzoic acid;N-methyl-3-[2-[2-[2-[2-[[1-(3-methylbutyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide has a molecular weight of 584.67 g/mol, XLogP of 1.84, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dihydroxybenzoic acid;N-methyl-3-[2-[2-[2-[2-[[1-(3-methylbutyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 163922208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).