[9-[2-carboxy-4-[4-(7-hydroxy-2-oxochromene-3-carbonyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

C43H43N4O8+ — CID 102112383

About [9-[2-carboxy-4-[4-(7-hydroxy-2-oxochromene-3-carbonyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

[9-[2-carboxy-4-[4-(7-hydroxy-2-oxochromene-3-carbonyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (PubChem CID 102112383) has the molecular formula C43H43N4O8+ and a molecular weight of 743.84 g/mol. Its IUPAC name is [9-[2-carboxy-4-[4-(7-hydroxy-2-oxochromene-3-carbonyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.

Molecular Properties

• Compound Name: [9-[2-carboxy-4-[4-(7-hydroxy-2-oxochromene-3-carbonyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
• PubChem CID: 102112383
• Molecular Formula: C43H43N4O8+
• Molecular Weight: 743.84 g/mol
• Exact Mass: 743.31
• IUPAC Name: [9-[2-carboxy-4-[4-(7-hydroxy-2-oxochromene-3-carbonyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
• SMILES: CCN(CC)c1ccc2c(-c3ccc(C(=O)N4CCN(C(=O)c5cc6ccc(O)cc6oc5=O)CC4)cc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1
• InChI: InChI=1S/C43H42N4O8/c1-5-44(6-2)28-11-15-32-37(23-28)54-38-24-29(45(7-3)8-4)12-16-33(38)39(32)31-14-10-27(22-34(31)42(51)52)40(49)46-17-19-47(20-18-46)41(50)35-21-26-9-13-30(48)25-36(26)55-43(35)53/h9-16,21-25H,5-8,17-20H2,1-4H3,(H-,48,50,51,52,53)/p+1
• InChIKey: RMHNFCYDNIZKGQ-UHFFFAOYSA-O
• XLogP: 5.97
• TPSA: 147.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.84
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', '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-[2-carboxy-4-[4-(7-hydroxy-2-oxochromene-3-carbonyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?

The IUPAC name of [9-[2-carboxy-4-[4-(7-hydroxy-2-oxochromene-3-carbonyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (CID 102112383) is [9-[2-carboxy-4-[4-(7-hydroxy-2-oxochromene-3-carbonyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.

What is the SMILES notation for [9-[2-carboxy-4-[4-(7-hydroxy-2-oxochromene-3-carbonyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?

The canonical SMILES for [9-[2-carboxy-4-[4-(7-hydroxy-2-oxochromene-3-carbonyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccc(C(=O)N4CCN(C(=O)c5cc6ccc(O)cc6oc5=O)CC4)cc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1.

What is the InChIKey of [9-[2-carboxy-4-[4-(7-hydroxy-2-oxochromene-3-carbonyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?

The InChIKey is RMHNFCYDNIZKGQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H42N4O8/c1-5-44(6-2)28-11-15-32-37(23-28)54-38-24-29(45(7-3)8-4)12-16-33(38)39(32)31-14-10-27(22-34(31)42(51)52)40(49)46-17-19-47(20-18-46)41(50)35-21-26-9-13-30(48)25-36(26)55-43(35)53/h9-16,21-25H,5-8,17-20H2,1-4H3,(H-,48,50,51,52,53)/p+1.

What are the key properties of [9-[2-carboxy-4-[4-(7-hydroxy-2-oxochromene-3-carbonyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?

[9-[2-carboxy-4-[4-(7-hydroxy-2-oxochromene-3-carbonyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium has a molecular weight of 743.84 g/mol, XLogP of 5.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[2-carboxy-4-[4-(7-hydroxy-2-oxochromene-3-carbonyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 102112383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).