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

C46H57N6O4+ — CID 102150491

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

[6-(diethylamino)-9-[2-[4-[4-[4-(diethylamino)anilino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium (PubChem CID 102150491) has the molecular formula C46H57N6O4+ and a molecular weight of 758.00 g/mol. Its IUPAC name is [6-(diethylamino)-9-[2-[4-[4-[4-(diethylamino)anilino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium.

Molecular Properties

• Compound Name: [6-(diethylamino)-9-[2-[4-[4-[4-(diethylamino)anilino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
• PubChem CID: 102150491
• Molecular Formula: C46H57N6O4+
• Molecular Weight: 758.00 g/mol
• Exact Mass: 757.44
• IUPAC Name: [6-(diethylamino)-9-[2-[4-[4-[4-(diethylamino)anilino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
• SMILES: CCN(CC)c1ccc(NC(=O)CCC(=O)N2CCN(C(=O)c3ccccc3-c3c4ccc(=[N+](CC)CC)cc-4oc4cc(N(CC)CC)ccc34)CC2)cc1
• InChI: InChI=1S/C46H56N6O4/c1-7-48(8-2)34-19-17-33(18-20-34)47-43(53)25-26-44(54)51-27-29-52(30-28-51)46(55)38-16-14-13-15-37(38)45-39-23-21-35(49(9-3)10-4)31-41(39)56-42-32-36(22-24-40(42)45)50(11-5)12-6/h13-24,31-32H,7-12,25-30H2,1-6H3/p+1
• InChIKey: KRJUTKJBMBRYBJ-UHFFFAOYSA-O
• XLogP: 7.41
• TPSA: 92.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.00
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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 [6-(diethylamino)-9-[2-[4-[4-[4-(diethylamino)anilino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium?

The IUPAC name of [6-(diethylamino)-9-[2-[4-[4-[4-(diethylamino)anilino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium (CID 102150491) is [6-(diethylamino)-9-[2-[4-[4-[4-(diethylamino)anilino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium.

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

The canonical SMILES for [6-(diethylamino)-9-[2-[4-[4-[4-(diethylamino)anilino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc(NC(=O)CCC(=O)N2CCN(C(=O)c3ccccc3-c3c4ccc(=[N+](CC)CC)cc-4oc4cc(N(CC)CC)ccc34)CC2)cc1.

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

The InChIKey is KRJUTKJBMBRYBJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H56N6O4/c1-7-48(8-2)34-19-17-33(18-20-34)47-43(53)25-26-44(54)51-27-29-52(30-28-51)46(55)38-16-14-13-15-37(38)45-39-23-21-35(49(9-3)10-4)31-41(39)56-42-32-36(22-24-40(42)45)50(11-5)12-6/h13-24,31-32H,7-12,25-30H2,1-6H3/p+1.

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

[6-(diethylamino)-9-[2-[4-[4-[4-(diethylamino)anilino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium has a molecular weight of 758.00 g/mol, XLogP of 7.41, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(diethylamino)-9-[2-[4-[4-[4-(diethylamino)anilino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 102150491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).