[3-carboxy-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioyloxy]propyl]-trimethylazanium

C28H27N2O8S+ — CID 71316799

About [3-carboxy-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioyloxy]propyl]-trimethylazanium

[3-carboxy-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioyloxy]propyl]-trimethylazanium (PubChem CID 71316799) has the molecular formula C28H27N2O8S+ and a molecular weight of 551.60 g/mol. Its IUPAC name is [3-carboxy-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioyloxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [3-carboxy-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioyloxy]propyl]-trimethylazanium
• PubChem CID: 71316799
• Molecular Formula: C28H27N2O8S+
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.15
• IUPAC Name: [3-carboxy-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioyloxy]propyl]-trimethylazanium
• SMILES: C[N+](C)(C)CC(CC(=O)O)OC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
• InChI: InChI=1S/C28H26N2O8S/c1-30(2,3)14-18(13-25(33)34)36-27(39)29-15-4-7-20-19(10-15)26(35)38-28(20)21-8-5-16(31)11-23(21)37-24-12-17(32)6-9-22(24)28/h4-12,18H,13-14H2,1-3H3,(H3-,29,31,32,33,34,39)/p+1
• InChIKey: VHQRUEIROGCZGH-UHFFFAOYSA-O
• XLogP: 3.93
• TPSA: 134.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioyloxy]propyl]-trimethylazanium?

The IUPAC name of [3-carboxy-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioyloxy]propyl]-trimethylazanium (CID 71316799) is [3-carboxy-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioyloxy]propyl]-trimethylazanium.

What is the SMILES notation for [3-carboxy-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioyloxy]propyl]-trimethylazanium?

The canonical SMILES for [3-carboxy-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioyloxy]propyl]-trimethylazanium is C[N+](C)(C)CC(CC(=O)O)OC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.

What is the InChIKey of [3-carboxy-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioyloxy]propyl]-trimethylazanium?

The InChIKey is VHQRUEIROGCZGH-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H26N2O8S/c1-30(2,3)14-18(13-25(33)34)36-27(39)29-15-4-7-20-19(10-15)26(35)38-28(20)21-8-5-16(31)11-23(21)37-24-12-17(32)6-9-22(24)28/h4-12,18H,13-14H2,1-3H3,(H3-,29,31,32,33,34,39)/p+1.

What are the key properties of [3-carboxy-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioyloxy]propyl]-trimethylazanium?

[3-carboxy-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioyloxy]propyl]-trimethylazanium has a molecular weight of 551.60 g/mol, XLogP of 3.93, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-carboxy-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioyloxy]propyl]-trimethylazanium is sourced from PubChem (CID 71316799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).