2-O-[2-(diethylamino)ethyl] 1-O-propan-2-yl 4-aminobenzene-1,2-dicarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid

C23H34N2O11 — CID 156583208

About 2-O-[2-(diethylamino)ethyl] 1-O-propan-2-yl 4-aminobenzene-1,2-dicarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid

2-O-[2-(diethylamino)ethyl] 1-O-propan-2-yl 4-aminobenzene-1,2-dicarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 156583208) has the molecular formula C23H34N2O11 and a molecular weight of 514.53 g/mol. Its IUPAC name is 2-O-[2-(diethylamino)ethyl] 1-O-propan-2-yl 4-aminobenzene-1,2-dicarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: 2-O-[2-(diethylamino)ethyl] 1-O-propan-2-yl 4-aminobenzene-1,2-dicarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 156583208
• Molecular Formula: C23H34N2O11
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.22
• IUPAC Name: 2-O-[2-(diethylamino)ethyl] 1-O-propan-2-yl 4-aminobenzene-1,2-dicarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: CCN(CC)CCOC(=O)c1cc(N)ccc1C(=O)OC(C)C.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C17H26N2O4.C6H8O7/c1-5-19(6-2)9-10-22-16(20)15-11-13(18)7-8-14(15)17(21)23-12(3)4;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-8,11-12H,5-6,9-10,18H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: YCCVIKAZAZDNJM-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 213.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(diethylamino)ethyl] 1-O-propan-2-yl 4-aminobenzene-1,2-dicarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of 2-O-[2-(diethylamino)ethyl] 1-O-propan-2-yl 4-aminobenzene-1,2-dicarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 156583208) is 2-O-[2-(diethylamino)ethyl] 1-O-propan-2-yl 4-aminobenzene-1,2-dicarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for 2-O-[2-(diethylamino)ethyl] 1-O-propan-2-yl 4-aminobenzene-1,2-dicarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for 2-O-[2-(diethylamino)ethyl] 1-O-propan-2-yl 4-aminobenzene-1,2-dicarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid is CCN(CC)CCOC(=O)c1cc(N)ccc1C(=O)OC(C)C.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 2-O-[2-(diethylamino)ethyl] 1-O-propan-2-yl 4-aminobenzene-1,2-dicarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is YCCVIKAZAZDNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4.C6H8O7/c1-5-19(6-2)9-10-22-16(20)15-11-13(18)7-8-14(15)17(21)23-12(3)4;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-8,11-12H,5-6,9-10,18H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of 2-O-[2-(diethylamino)ethyl] 1-O-propan-2-yl 4-aminobenzene-1,2-dicarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid?

2-O-[2-(diethylamino)ethyl] 1-O-propan-2-yl 4-aminobenzene-1,2-dicarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 514.53 g/mol, XLogP of 1.08, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[2-(diethylamino)ethyl] 1-O-propan-2-yl 4-aminobenzene-1,2-dicarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 156583208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).