[9-[4-(2-carboxypiperidin-1-yl)sulfonyl-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

C33H40N3O8S2+ — CID 58729549

About [9-[4-(2-carboxypiperidin-1-yl)sulfonyl-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

[9-[4-(2-carboxypiperidin-1-yl)sulfonyl-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (PubChem CID 58729549) has the molecular formula C33H40N3O8S2+ and a molecular weight of 670.83 g/mol. Its IUPAC name is [9-[4-(2-carboxypiperidin-1-yl)sulfonyl-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.

Molecular Properties

• Compound Name: [9-[4-(2-carboxypiperidin-1-yl)sulfonyl-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
• PubChem CID: 58729549
• Molecular Formula: C33H40N3O8S2+
• Molecular Weight: 670.83 g/mol
• Exact Mass: 670.23
• IUPAC Name: [9-[4-(2-carboxypiperidin-1-yl)sulfonyl-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
• SMILES: CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)N4CCCCC4C(=O)O)cc3SOOO)c3ccc(=[N+](CC)CC)cc-3oc2c1
• InChI: InChI=1S/C33H39N3O8S2/c1-5-34(6-2)22-12-15-25-29(19-22)42-30-20-23(35(7-3)8-4)13-16-26(30)32(25)27-17-14-24(21-31(27)45-44-43-39)46(40,41)36-18-10-9-11-28(36)33(37)38/h12-17,19-21,28H,5-11,18H2,1-4H3,(H-,37,38,39)/p+1
• InChIKey: XUCBJEFQZCYEEF-UHFFFAOYSA-O
• XLogP: 5.92
• TPSA: 132.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.83
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[4-(2-carboxypiperidin-1-yl)sulfonyl-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?

The IUPAC name of [9-[4-(2-carboxypiperidin-1-yl)sulfonyl-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (CID 58729549) is [9-[4-(2-carboxypiperidin-1-yl)sulfonyl-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.

What is the SMILES notation for [9-[4-(2-carboxypiperidin-1-yl)sulfonyl-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?

The canonical SMILES for [9-[4-(2-carboxypiperidin-1-yl)sulfonyl-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)N4CCCCC4C(=O)O)cc3SOOO)c3ccc(=[N+](CC)CC)cc-3oc2c1.

What is the InChIKey of [9-[4-(2-carboxypiperidin-1-yl)sulfonyl-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?

The InChIKey is XUCBJEFQZCYEEF-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H39N3O8S2/c1-5-34(6-2)22-12-15-25-29(19-22)42-30-20-23(35(7-3)8-4)13-16-26(30)32(25)27-17-14-24(21-31(27)45-44-43-39)46(40,41)36-18-10-9-11-28(36)33(37)38/h12-17,19-21,28H,5-11,18H2,1-4H3,(H-,37,38,39)/p+1.

What are the key properties of [9-[4-(2-carboxypiperidin-1-yl)sulfonyl-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?

[9-[4-(2-carboxypiperidin-1-yl)sulfonyl-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium has a molecular weight of 670.83 g/mol, XLogP of 5.92, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[4-(2-carboxypiperidin-1-yl)sulfonyl-2-(trioxidanylsulfanyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 58729549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).