[9-[2-[4-(8-azidooctanoyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

C40H52N7O3+ — CID 70982298

About [9-[2-[4-(8-azidooctanoyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

[9-[2-[4-(8-azidooctanoyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (PubChem CID 70982298) has the molecular formula C40H52N7O3+ and a molecular weight of 678.90 g/mol. Its IUPAC name is [9-[2-[4-(8-azidooctanoyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.

Molecular Properties

• Compound Name: [9-[2-[4-(8-azidooctanoyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
• PubChem CID: 70982298
• Molecular Formula: C40H52N7O3+
• Molecular Weight: 678.90 g/mol
• Exact Mass: 678.41
• IUPAC Name: [9-[2-[4-(8-azidooctanoyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
• SMILES: CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CCCCCCCN=[N+]=[N-])CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1
• InChI: InChI=1S/C40H52N7O3/c1-5-44(6-2)30-19-21-34-36(28-30)50-37-29-31(45(7-3)8-4)20-22-35(37)39(34)32-16-13-14-17-33(32)40(49)47-26-24-46(25-27-47)38(48)18-12-10-9-11-15-23-42-43-41/h13-14,16-17,19-22,28-29H,5-12,15,18,23-27H2,1-4H3/q+1
• InChIKey: NQWXJHZZAKJBIN-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 108.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.90
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[2-[4-(8-azidooctanoyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?

The IUPAC name of [9-[2-[4-(8-azidooctanoyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (CID 70982298) is [9-[2-[4-(8-azidooctanoyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.

What is the SMILES notation for [9-[2-[4-(8-azidooctanoyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?

The canonical SMILES for [9-[2-[4-(8-azidooctanoyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CCCCCCCN=[N+]=[N-])CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1.

What is the InChIKey of [9-[2-[4-(8-azidooctanoyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?

The InChIKey is NQWXJHZZAKJBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N7O3/c1-5-44(6-2)30-19-21-34-36(28-30)50-37-29-31(45(7-3)8-4)20-22-35(37)39(34)32-16-13-14-17-33(32)40(49)47-26-24-46(25-27-47)38(48)18-12-10-9-11-15-23-42-43-41/h13-14,16-17,19-22,28-29H,5-12,15,18,23-27H2,1-4H3/q+1.

What are the key properties of [9-[2-[4-(8-azidooctanoyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?

[9-[2-[4-(8-azidooctanoyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium has a molecular weight of 678.90 g/mol, XLogP of 7.80, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[2-[4-(8-azidooctanoyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 70982298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).