2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[2-[2-[2-[[1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoate

C54H70N6O9 — CID 166628357

About 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[2-[2-[2-[[1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoate

2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[2-[2-[2-[[1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoate (PubChem CID 166628357) has the molecular formula C54H70N6O9 and a molecular weight of 947.19 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[2-[2-[2-[[1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoate.

Molecular Properties

• Compound Name: 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[2-[2-[2-[[1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoate
• PubChem CID: 166628357
• Molecular Formula: C54H70N6O9
• Molecular Weight: 947.19 g/mol
• Exact Mass: 946.52
• IUPAC Name: 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[2-[2-[2-[[1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoate
• SMILES: CN(C)c1ccc2c(-c3ccc(C(=O)NCCOCCOCCOCCNC(=O)C4CCN(Cc5ccc(OCCCN6CCCCC6)cc5)CC4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
• InChI: InChI=1S/C54H70N6O9/c1-57(2)42-12-17-46-49(36-42)69-50-37-43(58(3)4)13-18-47(50)51(46)45-16-11-41(35-48(45)54(63)64)53(62)56-22-30-66-32-34-67-33-31-65-29-21-55-52(61)40-19-26-60(27-20-40)38-39-9-14-44(15-10-39)68-28-8-25-59-23-6-5-7-24-59/h9-18,35-37,40H,5-8,19-34,38H2,1-4H3,(H2-,55,56,61,62,63,64)
• InChIKey: HCGJLZJKRXHJPL-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 161.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.19
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[2-[2-[2-[[1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoate?

The IUPAC name of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[2-[2-[2-[[1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoate (CID 166628357) is 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[2-[2-[2-[[1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoate.

What is the SMILES notation for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[2-[2-[2-[[1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoate?

The canonical SMILES for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[2-[2-[2-[[1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoate is CN(C)c1ccc2c(-c3ccc(C(=O)NCCOCCOCCOCCNC(=O)C4CCN(Cc5ccc(OCCCN6CCCCC6)cc5)CC4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1.

What is the InChIKey of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[2-[2-[2-[[1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoate?

The InChIKey is HCGJLZJKRXHJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H70N6O9/c1-57(2)42-12-17-46-49(36-42)69-50-37-43(58(3)4)13-18-47(50)51(46)45-16-11-41(35-48(45)54(63)64)53(62)56-22-30-66-32-34-67-33-31-65-29-21-55-52(61)40-19-26-60(27-20-40)38-39-9-14-44(15-10-39)68-28-8-25-59-23-6-5-7-24-59/h9-18,35-37,40H,5-8,19-34,38H2,1-4H3,(H2-,55,56,61,62,63,64).

What are the key properties of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[2-[2-[2-[[1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoate?

2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[2-[2-[2-[[1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoate has a molecular weight of 947.19 g/mol, XLogP of 4.73, 24 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[2-[2-[2-[[1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoate is sourced from PubChem (CID 166628357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).