[6-(diethylamino)-9-[2-[4-[2-[(1-methyltriazol-4-yl)methoxy]acetyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium

C38H46N7O4+ — CID 164680249

About [6-(diethylamino)-9-[2-[4-[2-[(1-methyltriazol-4-yl)methoxy]acetyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium

[6-(diethylamino)-9-[2-[4-[2-[(1-methyltriazol-4-yl)methoxy]acetyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium (PubChem CID 164680249) has the molecular formula C38H46N7O4+ and a molecular weight of 664.83 g/mol. Its IUPAC name is [6-(diethylamino)-9-[2-[4-[2-[(1-methyltriazol-4-yl)methoxy]acetyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium.

Molecular Properties

• Compound Name: [6-(diethylamino)-9-[2-[4-[2-[(1-methyltriazol-4-yl)methoxy]acetyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
• PubChem CID: 164680249
• Molecular Formula: C38H46N7O4+
• Molecular Weight: 664.83 g/mol
• Exact Mass: 664.36
• IUPAC Name: [6-(diethylamino)-9-[2-[4-[2-[(1-methyltriazol-4-yl)methoxy]acetyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
• SMILES: CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)COCc4cn(C)nn4)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1
• InChI: InChI=1S/C38H46N7O4/c1-6-42(7-2)28-14-16-32-34(22-28)49-35-23-29(43(8-3)9-4)15-17-33(35)37(32)30-12-10-11-13-31(30)38(47)45-20-18-44(19-21-45)36(46)26-48-25-27-24-41(5)40-39-27/h10-17,22-24H,6-9,18-21,25-26H2,1-5H3/q+1
• InChIKey: WZMIUEDZRCNNNZ-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 99.95 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.83
LogP ≤ 5	4.49
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 [6-(diethylamino)-9-[2-[4-[2-[(1-methyltriazol-4-yl)methoxy]acetyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium?

The IUPAC name of [6-(diethylamino)-9-[2-[4-[2-[(1-methyltriazol-4-yl)methoxy]acetyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium (CID 164680249) is [6-(diethylamino)-9-[2-[4-[2-[(1-methyltriazol-4-yl)methoxy]acetyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium.

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

The canonical SMILES for [6-(diethylamino)-9-[2-[4-[2-[(1-methyltriazol-4-yl)methoxy]acetyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)COCc4cn(C)nn4)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1.

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

The InChIKey is WZMIUEDZRCNNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N7O4/c1-6-42(7-2)28-14-16-32-34(22-28)49-35-23-29(43(8-3)9-4)15-17-33(35)37(32)30-12-10-11-13-31(30)38(47)45-20-18-44(19-21-45)36(46)26-48-25-27-24-41(5)40-39-27/h10-17,22-24H,6-9,18-21,25-26H2,1-5H3/q+1.

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

[6-(diethylamino)-9-[2-[4-[2-[(1-methyltriazol-4-yl)methoxy]acetyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium has a molecular weight of 664.83 g/mol, XLogP of 4.49, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(diethylamino)-9-[2-[4-[2-[(1-methyltriazol-4-yl)methoxy]acetyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 164680249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).