2-[(3Z)-3-[2-(3-oxobutoxy)piperidin-1-ium-1-ylidene]-6-[2-(3-oxobutoxy)piperidin-1-yl]xanthen-9-yl]benzoate

C38H42N2O7 — CID 91865179

About 2-[(3Z)-3-[2-(3-oxobutoxy)piperidin-1-ium-1-ylidene]-6-[2-(3-oxobutoxy)piperidin-1-yl]xanthen-9-yl]benzoate

2-[(3Z)-3-[2-(3-oxobutoxy)piperidin-1-ium-1-ylidene]-6-[2-(3-oxobutoxy)piperidin-1-yl]xanthen-9-yl]benzoate (PubChem CID 91865179) has the molecular formula C38H42N2O7 and a molecular weight of 638.76 g/mol. Its IUPAC name is 2-[(3Z)-3-[2-(3-oxobutoxy)piperidin-1-ium-1-ylidene]-6-[2-(3-oxobutoxy)piperidin-1-yl]xanthen-9-yl]benzoate.

Molecular Properties

• Compound Name: 2-[(3Z)-3-[2-(3-oxobutoxy)piperidin-1-ium-1-ylidene]-6-[2-(3-oxobutoxy)piperidin-1-yl]xanthen-9-yl]benzoate
• PubChem CID: 91865179
• Molecular Formula: C38H42N2O7
• Molecular Weight: 638.76 g/mol
• Exact Mass: 638.30
• IUPAC Name: 2-[(3Z)-3-[2-(3-oxobutoxy)piperidin-1-ium-1-ylidene]-6-[2-(3-oxobutoxy)piperidin-1-yl]xanthen-9-yl]benzoate
• SMILES: CC(=O)CCOC1CCCCN1c1ccc2c(-c3ccccc3C(=O)[O-])c3cc/c(=[N+]4\CCCCC4OCCC(C)=O)cc-3oc2c1
• InChI: InChI=1S/C38H42N2O7/c1-25(41)17-21-45-35-11-5-7-19-39(35)27-13-15-31-33(23-27)47-34-24-28(40-20-8-6-12-36(40)46-22-18-26(2)42)14-16-32(34)37(31)29-9-3-4-10-30(29)38(43)44/h3-4,9-10,13-16,23-24,35-36H,5-8,11-12,17-22H2,1-2H3
• InChIKey: HCLUXDNRNDVNPL-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 112.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.76
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
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 2-[(3Z)-3-[2-(3-oxobutoxy)piperidin-1-ium-1-ylidene]-6-[2-(3-oxobutoxy)piperidin-1-yl]xanthen-9-yl]benzoate?

The IUPAC name of 2-[(3Z)-3-[2-(3-oxobutoxy)piperidin-1-ium-1-ylidene]-6-[2-(3-oxobutoxy)piperidin-1-yl]xanthen-9-yl]benzoate (CID 91865179) is 2-[(3Z)-3-[2-(3-oxobutoxy)piperidin-1-ium-1-ylidene]-6-[2-(3-oxobutoxy)piperidin-1-yl]xanthen-9-yl]benzoate.

What is the SMILES notation for 2-[(3Z)-3-[2-(3-oxobutoxy)piperidin-1-ium-1-ylidene]-6-[2-(3-oxobutoxy)piperidin-1-yl]xanthen-9-yl]benzoate?

The canonical SMILES for 2-[(3Z)-3-[2-(3-oxobutoxy)piperidin-1-ium-1-ylidene]-6-[2-(3-oxobutoxy)piperidin-1-yl]xanthen-9-yl]benzoate is CC(=O)CCOC1CCCCN1c1ccc2c(-c3ccccc3C(=O)[O-])c3cc/c(=[N+]4\CCCCC4OCCC(C)=O)cc-3oc2c1.

What is the InChIKey of 2-[(3Z)-3-[2-(3-oxobutoxy)piperidin-1-ium-1-ylidene]-6-[2-(3-oxobutoxy)piperidin-1-yl]xanthen-9-yl]benzoate?

The InChIKey is HCLUXDNRNDVNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N2O7/c1-25(41)17-21-45-35-11-5-7-19-39(35)27-13-15-31-33(23-27)47-34-24-28(40-20-8-6-12-36(40)46-22-18-26(2)42)14-16-32(34)37(31)29-9-3-4-10-30(29)38(43)44/h3-4,9-10,13-16,23-24,35-36H,5-8,11-12,17-22H2,1-2H3.

What are the key properties of 2-[(3Z)-3-[2-(3-oxobutoxy)piperidin-1-ium-1-ylidene]-6-[2-(3-oxobutoxy)piperidin-1-yl]xanthen-9-yl]benzoate?

2-[(3Z)-3-[2-(3-oxobutoxy)piperidin-1-ium-1-ylidene]-6-[2-(3-oxobutoxy)piperidin-1-yl]xanthen-9-yl]benzoate has a molecular weight of 638.76 g/mol, XLogP of 5.16, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3Z)-3-[2-(3-oxobutoxy)piperidin-1-ium-1-ylidene]-6-[2-(3-oxobutoxy)piperidin-1-yl]xanthen-9-yl]benzoate is sourced from PubChem (CID 91865179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).