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

C35H45ClN3O5S+ — CID 23317471

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

2-[5-chloro-2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one (PubChem CID 23317471) has the molecular formula C35H45ClN3O5S+ and a molecular weight of 655.28 g/mol. Its IUPAC name is 2-[5-chloro-2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one.

Molecular Properties

• Compound Name: 2-[5-chloro-2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one
• PubChem CID: 23317471
• Molecular Formula: C35H45ClN3O5S+
• Molecular Weight: 655.28 g/mol
• Exact Mass: 654.28
• IUPAC Name: 2-[5-chloro-2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one
• SMILES: COc1cc(CCN2CCN(CCCCOc3ccc(Cl)cc3[N+]3(C)Sc4ccccc4C(C)C3=O)CC2)cc(OC)c1OC
• InChI: InChI=1S/C35H45ClN3O5S/c1-25-28-10-6-7-11-33(28)45-39(2,35(25)40)29-24-27(36)12-13-30(29)44-21-9-8-15-37-17-19-38(20-18-37)16-14-26-22-31(41-3)34(43-5)32(23-26)42-4/h6-7,10-13,22-25H,8-9,14-21H2,1-5H3/q+1
• InChIKey: JLXNYIQUQRRFRK-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 60.47 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.28
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one?

The IUPAC name of 2-[5-chloro-2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one (CID 23317471) is 2-[5-chloro-2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one.

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

The canonical SMILES for 2-[5-chloro-2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one is COc1cc(CCN2CCN(CCCCOc3ccc(Cl)cc3[N+]3(C)Sc4ccccc4C(C)C3=O)CC2)cc(OC)c1OC.

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

The InChIKey is JLXNYIQUQRRFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45ClN3O5S/c1-25-28-10-6-7-11-33(28)45-39(2,35(25)40)29-24-27(36)12-13-30(29)44-21-9-8-15-37-17-19-38(20-18-37)16-14-26-22-31(41-3)34(43-5)32(23-26)42-4/h6-7,10-13,22-25H,8-9,14-21H2,1-5H3/q+1.

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

2-[5-chloro-2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one has a molecular weight of 655.28 g/mol, XLogP of 6.67, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one is sourced from PubChem (CID 23317471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).