4-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;1,2-diethoxyethane;ethane

C45H63ClN2O11 — CID 142932763

About 4-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;1,2-diethoxyethane;ethane

4-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;1,2-diethoxyethane;ethane (PubChem CID 142932763) has the molecular formula C45H63ClN2O11 and a molecular weight of 843.45 g/mol. Its IUPAC name is 4-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;1,2-diethoxyethane;ethane.

Molecular Properties

• Compound Name: 4-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;1,2-diethoxyethane;ethane
• PubChem CID: 142932763
• Molecular Formula: C45H63ClN2O11
• Molecular Weight: 843.45 g/mol
• Exact Mass: 842.41
• IUPAC Name: 4-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;1,2-diethoxyethane;ethane
• SMILES: CC.CCOCCOCC.O=C(CCCCCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)NCCOCCOCCCCCCCl
• InChI: InChI=1S/C37H43ClN2O9.C6H14O2.C2H6/c38-15-5-1-2-7-18-47-20-21-48-19-17-39-34(43)8-4-3-6-16-40-36(44)25-9-12-28(37(45)46)31(22-25)35-29-13-10-26(41)23-32(29)49-33-24-27(42)11-14-30(33)35;1-3-7-5-6-8-4-2;1-2/h9-14,22-24,41H,1-8,15-21H2,(H,39,43)(H,40,44)(H,45,46);3-6H2,1-2H3;1-2H3
• InChIKey: JMNCYKNVMLOIOB-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 182.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.45
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;1,2-diethoxyethane;ethane?

The IUPAC name of 4-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;1,2-diethoxyethane;ethane (CID 142932763) is 4-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;1,2-diethoxyethane;ethane.

What is the SMILES notation for 4-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;1,2-diethoxyethane;ethane?

The canonical SMILES for 4-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;1,2-diethoxyethane;ethane is CC.CCOCCOCC.O=C(CCCCCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)NCCOCCOCCCCCCCl.

What is the InChIKey of 4-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;1,2-diethoxyethane;ethane?

The InChIKey is JMNCYKNVMLOIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43ClN2O9.C6H14O2.C2H6/c38-15-5-1-2-7-18-47-20-21-48-19-17-39-34(43)8-4-3-6-16-40-36(44)25-9-12-28(37(45)46)31(22-25)35-29-13-10-26(41)23-32(29)49-33-24-27(42)11-14-30(33)35;1-3-7-5-6-8-4-2;1-2/h9-14,22-24,41H,1-8,15-21H2,(H,39,43)(H,40,44)(H,45,46);3-6H2,1-2H3;1-2H3.

What are the key properties of 4-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;1,2-diethoxyethane;ethane?

4-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;1,2-diethoxyethane;ethane has a molecular weight of 843.45 g/mol, XLogP of 8.29, 26 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;1,2-diethoxyethane;ethane is sourced from PubChem (CID 142932763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).