3-oxido-4-phenyl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-3,4-dihydro-2H-1,3-benzothiazin-3-ium

C39H47N3O5S — CID 88678760

About 3-oxido-4-phenyl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-3,4-dihydro-2H-1,3-benzothiazin-3-ium

3-oxido-4-phenyl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-3,4-dihydro-2H-1,3-benzothiazin-3-ium (PubChem CID 88678760) has the molecular formula C39H47N3O5S and a molecular weight of 669.89 g/mol. Its IUPAC name is 3-oxido-4-phenyl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-3,4-dihydro-2H-1,3-benzothiazin-3-ium.

Molecular Properties

• Compound Name: 3-oxido-4-phenyl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-3,4-dihydro-2H-1,3-benzothiazin-3-ium
• PubChem CID: 88678760
• Molecular Formula: C39H47N3O5S
• Molecular Weight: 669.89 g/mol
• Exact Mass: 669.32
• IUPAC Name: 3-oxido-4-phenyl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-3,4-dihydro-2H-1,3-benzothiazin-3-ium
• SMILES: COc1cc(CCN2CCN(CCCCOc3ccccc3C3Sc4ccccc4C(c4ccccc4)[NH+]3[O-])CC2)cc(OC)c1OC
• InChI: InChI=1S/C39H47N3O5S/c1-44-34-27-29(28-35(45-2)38(34)46-3)19-21-41-24-22-40(23-25-41)20-11-12-26-47-33-17-9-7-15-31(33)39-42(43)37(30-13-5-4-6-14-30)32-16-8-10-18-36(32)48-39/h4-10,13-18,27-28,37,39,42H,11-12,19-26H2,1-3H3
• InChIKey: MBTXUINUJAINDK-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 70.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.89
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
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-oxido-4-phenyl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-3,4-dihydro-2H-1,3-benzothiazin-3-ium?

The IUPAC name of 3-oxido-4-phenyl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-3,4-dihydro-2H-1,3-benzothiazin-3-ium (CID 88678760) is 3-oxido-4-phenyl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-3,4-dihydro-2H-1,3-benzothiazin-3-ium.

What is the SMILES notation for 3-oxido-4-phenyl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-3,4-dihydro-2H-1,3-benzothiazin-3-ium?

The canonical SMILES for 3-oxido-4-phenyl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-3,4-dihydro-2H-1,3-benzothiazin-3-ium is COc1cc(CCN2CCN(CCCCOc3ccccc3C3Sc4ccccc4C(c4ccccc4)[NH+]3[O-])CC2)cc(OC)c1OC.

What is the InChIKey of 3-oxido-4-phenyl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-3,4-dihydro-2H-1,3-benzothiazin-3-ium?

The InChIKey is MBTXUINUJAINDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N3O5S/c1-44-34-27-29(28-35(45-2)38(34)46-3)19-21-41-24-22-40(23-25-41)20-11-12-26-47-33-17-9-7-15-31(33)39-42(43)37(30-13-5-4-6-14-30)32-16-8-10-18-36(32)48-39/h4-10,13-18,27-28,37,39,42H,11-12,19-26H2,1-3H3.

What are the key properties of 3-oxido-4-phenyl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-3,4-dihydro-2H-1,3-benzothiazin-3-ium?

3-oxido-4-phenyl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-3,4-dihydro-2H-1,3-benzothiazin-3-ium has a molecular weight of 669.89 g/mol, XLogP of 6.01, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxido-4-phenyl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-3,4-dihydro-2H-1,3-benzothiazin-3-ium is sourced from PubChem (CID 88678760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).