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

C43H59N4O3+ — CID 118406141

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

[6-(diethylamino)-9-[2-[4-(9-methyldecanoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium (PubChem CID 118406141) has the molecular formula C43H59N4O3+ and a molecular weight of 679.97 g/mol. Its IUPAC name is [6-(diethylamino)-9-[2-[4-(9-methyldecanoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium.

Molecular Properties

• Compound Name: [6-(diethylamino)-9-[2-[4-(9-methyldecanoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
• PubChem CID: 118406141
• Molecular Formula: C43H59N4O3+
• Molecular Weight: 679.97 g/mol
• Exact Mass: 679.46
• IUPAC Name: [6-(diethylamino)-9-[2-[4-(9-methyldecanoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
• SMILES: CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CCCCCCCC(C)C)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1
• InChI: InChI=1S/C43H59N4O3/c1-7-44(8-2)33-22-24-37-39(30-33)50-40-31-34(45(9-3)10-4)23-25-38(40)42(37)35-19-16-17-20-36(35)43(49)47-28-26-46(27-29-47)41(48)21-15-13-11-12-14-18-32(5)6/h16-17,19-20,22-25,30-32H,7-15,18,21,26-29H2,1-6H3/q+1
• InChIKey: QLNYPJXGRKLGKG-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 60.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.97
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-(9-methyldecanoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium?

The IUPAC name of [6-(diethylamino)-9-[2-[4-(9-methyldecanoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium (CID 118406141) is [6-(diethylamino)-9-[2-[4-(9-methyldecanoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium.

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

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

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

The InChIKey is QLNYPJXGRKLGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H59N4O3/c1-7-44(8-2)33-22-24-37-39(30-33)50-40-31-34(45(9-3)10-4)23-25-38(40)42(37)35-19-16-17-20-36(35)43(49)47-28-26-46(27-29-47)41(48)21-15-13-11-12-14-18-32(5)6/h16-17,19-20,22-25,30-32H,7-15,18,21,26-29H2,1-6H3/q+1.

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

[6-(diethylamino)-9-[2-[4-(9-methyldecanoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium has a molecular weight of 679.97 g/mol, XLogP of 8.53, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(diethylamino)-9-[2-[4-(9-methyldecanoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 118406141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).