4-methyl-2-[2-[4-[4-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]piperidin-1-yl]butoxy]phenyl]-1,1-dioxo-2-propan-2-yl-4H-1λ6,2-benzothiazin-2-ium-3-one

C39H54N3O7S+ — CID 19834081

About 4-methyl-2-[2-[4-[4-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]piperidin-1-yl]butoxy]phenyl]-1,1-dioxo-2-propan-2-yl-4H-1λ6,2-benzothiazin-2-ium-3-one

4-methyl-2-[2-[4-[4-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]piperidin-1-yl]butoxy]phenyl]-1,1-dioxo-2-propan-2-yl-4H-1λ6,2-benzothiazin-2-ium-3-one (PubChem CID 19834081) has the molecular formula C39H54N3O7S+ and a molecular weight of 708.94 g/mol. Its IUPAC name is 4-methyl-2-[2-[4-[4-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]piperidin-1-yl]butoxy]phenyl]-1,1-dioxo-2-propan-2-yl-4H-1λ6,2-benzothiazin-2-ium-3-one.

Molecular Properties

• Compound Name: 4-methyl-2-[2-[4-[4-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]piperidin-1-yl]butoxy]phenyl]-1,1-dioxo-2-propan-2-yl-4H-1λ6,2-benzothiazin-2-ium-3-one
• PubChem CID: 19834081
• Molecular Formula: C39H54N3O7S+
• Molecular Weight: 708.94 g/mol
• Exact Mass: 708.37
• IUPAC Name: 4-methyl-2-[2-[4-[4-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]piperidin-1-yl]butoxy]phenyl]-1,1-dioxo-2-propan-2-yl-4H-1λ6,2-benzothiazin-2-ium-3-one
• SMILES: COc1cc(CCN(C)C2CCN(CCCCOc3ccccc3[N+]3(C(C)C)C(=O)C(C)c4ccccc4S3(=O)=O)CC2)cc(OC)c1OC
• InChI: InChI=1S/C39H54N3O7S/c1-28(2)42(39(43)29(3)32-14-8-11-17-37(32)50(42,44)45)33-15-9-10-16-34(33)49-25-13-12-21-41-23-19-31(20-24-41)40(4)22-18-30-26-35(46-5)38(48-7)36(27-30)47-6/h8-11,14-17,26-29,31H,12-13,18-25H2,1-7H3/q+1
• InChIKey: WMGCKOKJIGVEFE-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 94.61 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.94
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-[4-[4-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]piperidin-1-yl]butoxy]phenyl]-1,1-dioxo-2-propan-2-yl-4H-1λ6,2-benzothiazin-2-ium-3-one?

The IUPAC name of 4-methyl-2-[2-[4-[4-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]piperidin-1-yl]butoxy]phenyl]-1,1-dioxo-2-propan-2-yl-4H-1λ6,2-benzothiazin-2-ium-3-one (CID 19834081) is 4-methyl-2-[2-[4-[4-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]piperidin-1-yl]butoxy]phenyl]-1,1-dioxo-2-propan-2-yl-4H-1λ6,2-benzothiazin-2-ium-3-one.

What is the SMILES notation for 4-methyl-2-[2-[4-[4-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]piperidin-1-yl]butoxy]phenyl]-1,1-dioxo-2-propan-2-yl-4H-1λ6,2-benzothiazin-2-ium-3-one?

The canonical SMILES for 4-methyl-2-[2-[4-[4-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]piperidin-1-yl]butoxy]phenyl]-1,1-dioxo-2-propan-2-yl-4H-1λ6,2-benzothiazin-2-ium-3-one is COc1cc(CCN(C)C2CCN(CCCCOc3ccccc3[N+]3(C(C)C)C(=O)C(C)c4ccccc4S3(=O)=O)CC2)cc(OC)c1OC.

What is the InChIKey of 4-methyl-2-[2-[4-[4-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]piperidin-1-yl]butoxy]phenyl]-1,1-dioxo-2-propan-2-yl-4H-1λ6,2-benzothiazin-2-ium-3-one?

The InChIKey is WMGCKOKJIGVEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N3O7S/c1-28(2)42(39(43)29(3)32-14-8-11-17-37(32)50(42,44)45)33-15-9-10-16-34(33)49-25-13-12-21-41-23-19-31(20-24-41)40(4)22-18-30-26-35(46-5)38(48-7)36(27-30)47-6/h8-11,14-17,26-29,31H,12-13,18-25H2,1-7H3/q+1.

What are the key properties of 4-methyl-2-[2-[4-[4-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]piperidin-1-yl]butoxy]phenyl]-1,1-dioxo-2-propan-2-yl-4H-1λ6,2-benzothiazin-2-ium-3-one?

4-methyl-2-[2-[4-[4-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]piperidin-1-yl]butoxy]phenyl]-1,1-dioxo-2-propan-2-yl-4H-1λ6,2-benzothiazin-2-ium-3-one has a molecular weight of 708.94 g/mol, XLogP of 6.26, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-[2-[4-[4-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]piperidin-1-yl]butoxy]phenyl]-1,1-dioxo-2-propan-2-yl-4H-1λ6,2-benzothiazin-2-ium-3-one is sourced from PubChem (CID 19834081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).