[9-ethyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium iodide

C29H41IN4O4S — CID 88536703

About [9-ethyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium iodide

[9-ethyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium iodide (PubChem CID 88536703) has the molecular formula C29H41IN4O4S and a molecular weight of 668.64 g/mol. Its IUPAC name is [9-ethyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium iodide.

Molecular Properties

• Compound Name: [9-ethyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium iodide
• PubChem CID: 88536703
• Molecular Formula: C29H41IN4O4S
• Molecular Weight: 668.64 g/mol
• Exact Mass: 668.19
• IUPAC Name: [9-ethyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium iodide
• SMILES: CCc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc2sc3cc(=[N+](CCOC)CCOC)ccc-3nc12.[I-]
• InChI: InChI=1S/C29H41N4O4S.HI/c1-7-21-18-23(31-10-12-33(13-11-31)28(34)37-29(2,3)4)20-26-27(21)30-24-9-8-22(19-25(24)38-26)32(14-16-35-5)15-17-36-6;/h8-9,18-20H,7,10-17H2,1-6H3;1H/q+1;/p-1
• InChIKey: BPPAUWGXWMPSHV-UHFFFAOYSA-M
• XLogP: 1.09
• TPSA: 67.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.64
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-ethyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium iodide?

The IUPAC name of [9-ethyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium iodide (CID 88536703) is [9-ethyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium iodide.

What is the SMILES notation for [9-ethyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium iodide?

The canonical SMILES for [9-ethyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium iodide is CCc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc2sc3cc(=[N+](CCOC)CCOC)ccc-3nc12.[I-].

What is the InChIKey of [9-ethyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium iodide?

The InChIKey is BPPAUWGXWMPSHV-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H41N4O4S.HI/c1-7-21-18-23(31-10-12-33(13-11-31)28(34)37-29(2,3)4)20-26-27(21)30-24-9-8-22(19-25(24)38-26)32(14-16-35-5)15-17-36-6;/h8-9,18-20H,7,10-17H2,1-6H3;1H/q+1;/p-1.

What are the key properties of [9-ethyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium iodide?

[9-ethyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium iodide has a molecular weight of 668.64 g/mol, XLogP of 1.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [9-ethyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium iodide is sourced from PubChem (CID 88536703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).