[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;chloride

C36H26Br4ClN3O5S — CID 146159355

About [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;chloride

[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;chloride (PubChem CID 146159355) has the molecular formula C36H26Br4ClN3O5S and a molecular weight of 967.76 g/mol. Its IUPAC name is [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;chloride.

Molecular Properties

• Compound Name: [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;chloride
• PubChem CID: 146159355
• Molecular Formula: C36H26Br4ClN3O5S
• Molecular Weight: 967.76 g/mol
• Exact Mass: 962.80
• IUPAC Name: [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;chloride
• SMILES: CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.O=C1OC2(c3ccccc31)c1cc(Br)c(O)c(Br)c1Oc1c2cc(Br)c(O)c1Br.[Cl-]
• InChI: InChI=1S/C20H8Br4O5.C16H18N3S.ClH/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20;1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;/h1-6,25-26H;5-10H,1-4H3;1H/q;+1;/p-1
• InChIKey: HXDVXHKUWVCDCG-UHFFFAOYSA-M
• XLogP: 6.22
• TPSA: 95.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.76
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;chloride?

The IUPAC name of [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;chloride (CID 146159355) is [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;chloride.

What is the SMILES notation for [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;chloride?

The canonical SMILES for [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;chloride is CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.O=C1OC2(c3ccccc31)c1cc(Br)c(O)c(Br)c1Oc1c2cc(Br)c(O)c1Br.[Cl-].

What is the InChIKey of [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;chloride?

The InChIKey is HXDVXHKUWVCDCG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H8Br4O5.C16H18N3S.ClH/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20;1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;/h1-6,25-26H;5-10H,1-4H3;1H/q;+1;/p-1.

What are the key properties of [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;chloride?

[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;chloride has a molecular weight of 967.76 g/mol, XLogP of 6.22, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;chloride is sourced from PubChem (CID 146159355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).