3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride

C31H40Cl2N4O5S — CID 110174337

About 3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride

3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride (PubChem CID 110174337) has the molecular formula C31H40Cl2N4O5S and a molecular weight of 651.66 g/mol. Its IUPAC name is 3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride.

Molecular Properties

• Compound Name: 3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride
• PubChem CID: 110174337
• Molecular Formula: C31H40Cl2N4O5S
• Molecular Weight: 651.66 g/mol
• Exact Mass: 650.21
• IUPAC Name: 3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride
• SMILES: COc1cc(C(=O)OCCC[NH+]2CC[NH+](CCCN3c4ccccc4Sc4cccnc43)CC2)cc(OC)c1OC.[Cl-].[Cl-]
• InChI: InChI=1S/C31H38N4O5S.2ClH/c1-37-25-21-23(22-26(38-2)29(25)39-3)31(36)40-20-8-14-34-18-16-33(17-19-34)13-7-15-35-24-9-4-5-10-27(24)41-28-11-6-12-32-30(28)35;;/h4-6,9-12,21-22H,7-8,13-20H2,1-3H3;2*1H
• InChIKey: KBHWBGBBFQTAGR-UHFFFAOYSA-N
• XLogP: -3.86
• TPSA: 79.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.66
LogP ≤ 5	-3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride?

The IUPAC name of 3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride (CID 110174337) is 3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride.

What is the SMILES notation for 3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride?

The canonical SMILES for 3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride is COc1cc(C(=O)OCCC[NH+]2CC[NH+](CCCN3c4ccccc4Sc4cccnc43)CC2)cc(OC)c1OC.[Cl-].[Cl-].

What is the InChIKey of 3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride?

The InChIKey is KBHWBGBBFQTAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O5S.2ClH/c1-37-25-21-23(22-26(38-2)29(25)39-3)31(36)40-20-8-14-34-18-16-33(17-19-34)13-7-15-35-24-9-4-5-10-27(24)41-28-11-6-12-32-30(28)35;;/h4-6,9-12,21-22H,7-8,13-20H2,1-3H3;2*1H.

What are the key properties of 3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride?

3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride has a molecular weight of 651.66 g/mol, XLogP of -3.86, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride is sourced from PubChem (CID 110174337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).