3-[3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propyl-methylamino]propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate

C36H41NO10S2 — CID 19382798

About 3-[3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propyl-methylamino]propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate

3-[3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propyl-methylamino]propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate (PubChem CID 19382798) has the molecular formula C36H41NO10S2 and a molecular weight of 711.86 g/mol. Its IUPAC name is 3-[3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propyl-methylamino]propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate.

Molecular Properties

• Compound Name: 3-[3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propyl-methylamino]propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
• PubChem CID: 19382798
• Molecular Formula: C36H41NO10S2
• Molecular Weight: 711.86 g/mol
• Exact Mass: 711.22
• IUPAC Name: 3-[3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propyl-methylamino]propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
• SMILES: COc1ccc(C2(CCCN(C)CCCOC(=O)c3cccc4c(=O)c(C)c(-c5ccccc5)oc34)S(=O)(=O)CCCS2(=O)=O)cc1OC
• InChI: InChI=1S/C36H41NO10S2/c1-25-32(38)28-14-8-15-29(34(28)47-33(25)26-12-6-5-7-13-26)35(39)46-21-10-20-37(2)19-9-18-36(48(40,41)22-11-23-49(36,42)43)27-16-17-30(44-3)31(24-27)45-4/h5-8,12-17,24H,9-11,18-23H2,1-4H3
• InChIKey: DIQRMJAKCAJGDG-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 146.49 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	711.86
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propyl-methylamino]propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?

The IUPAC name of 3-[3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propyl-methylamino]propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate (CID 19382798) is 3-[3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propyl-methylamino]propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate.

What is the SMILES notation for 3-[3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propyl-methylamino]propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?

The canonical SMILES for 3-[3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propyl-methylamino]propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate is COc1ccc(C2(CCCN(C)CCCOC(=O)c3cccc4c(=O)c(C)c(-c5ccccc5)oc34)S(=O)(=O)CCCS2(=O)=O)cc1OC.

What is the InChIKey of 3-[3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propyl-methylamino]propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?

The InChIKey is DIQRMJAKCAJGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41NO10S2/c1-25-32(38)28-14-8-15-29(34(28)47-33(25)26-12-6-5-7-13-26)35(39)46-21-10-20-37(2)19-9-18-36(48(40,41)22-11-23-49(36,42)43)27-16-17-30(44-3)31(24-27)45-4/h5-8,12-17,24H,9-11,18-23H2,1-4H3.

What are the key properties of 3-[3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propyl-methylamino]propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?

3-[3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propyl-methylamino]propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate has a molecular weight of 711.86 g/mol, XLogP of 5.13, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(3,4-dimethoxyphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propyl-methylamino]propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate is sourced from PubChem (CID 19382798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).