[9-[2-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]ethyl-ethylcarbamoyl]phenyl]-6-(N-ethyl-2,6-dimethylanilino)xanthen-3-ylidene]-(2,6-dimethylphenyl)-ethylazanium

C53H63N4O6+ — CID 118638232

About [9-[2-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]ethyl-ethylcarbamoyl]phenyl]-6-(N-ethyl-2,6-dimethylanilino)xanthen-3-ylidene]-(2,6-dimethylphenyl)-ethylazanium

[9-[2-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]ethyl-ethylcarbamoyl]phenyl]-6-(N-ethyl-2,6-dimethylanilino)xanthen-3-ylidene]-(2,6-dimethylphenyl)-ethylazanium (PubChem CID 118638232) has the molecular formula C53H63N4O6+ and a molecular weight of 852.11 g/mol. Its IUPAC name is [9-[2-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]ethyl-ethylcarbamoyl]phenyl]-6-(N-ethyl-2,6-dimethylanilino)xanthen-3-ylidene]-(2,6-dimethylphenyl)-ethylazanium.

Molecular Properties

• Compound Name: [9-[2-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]ethyl-ethylcarbamoyl]phenyl]-6-(N-ethyl-2,6-dimethylanilino)xanthen-3-ylidene]-(2,6-dimethylphenyl)-ethylazanium
• PubChem CID: 118638232
• Molecular Formula: C53H63N4O6+
• Molecular Weight: 852.11 g/mol
• Exact Mass: 851.47
• IUPAC Name: [9-[2-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]ethyl-ethylcarbamoyl]phenyl]-6-(N-ethyl-2,6-dimethylanilino)xanthen-3-ylidene]-(2,6-dimethylphenyl)-ethylazanium
• SMILES: CCN(CCOC(=O)NCCOC(=O)C(C)(C)CC)C(=O)c1ccccc1-c1c2cc/c(=[N+](/CC)c3c(C)cccc3C)cc-2oc2cc(N(CC)c3c(C)cccc3C)ccc12
• InChI: InChI=1S/C53H62N4O6/c1-11-53(9,10)51(59)61-31-29-54-52(60)62-32-30-55(12-2)50(58)42-24-16-15-23-41(42)47-43-27-25-39(56(13-3)48-35(5)19-17-20-36(48)6)33-45(43)63-46-34-40(26-28-44(46)47)57(14-4)49-37(7)21-18-22-38(49)8/h15-28,33-34H,11-14,29-32H2,1-10H3/p+1
• InChIKey: JXPMWBAAOZOHNL-UHFFFAOYSA-O
• XLogP: 10.89
• TPSA: 104.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.11
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 [9-[2-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]ethyl-ethylcarbamoyl]phenyl]-6-(N-ethyl-2,6-dimethylanilino)xanthen-3-ylidene]-(2,6-dimethylphenyl)-ethylazanium?

The IUPAC name of [9-[2-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]ethyl-ethylcarbamoyl]phenyl]-6-(N-ethyl-2,6-dimethylanilino)xanthen-3-ylidene]-(2,6-dimethylphenyl)-ethylazanium (CID 118638232) is [9-[2-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]ethyl-ethylcarbamoyl]phenyl]-6-(N-ethyl-2,6-dimethylanilino)xanthen-3-ylidene]-(2,6-dimethylphenyl)-ethylazanium.

What is the SMILES notation for [9-[2-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]ethyl-ethylcarbamoyl]phenyl]-6-(N-ethyl-2,6-dimethylanilino)xanthen-3-ylidene]-(2,6-dimethylphenyl)-ethylazanium?

The canonical SMILES for [9-[2-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]ethyl-ethylcarbamoyl]phenyl]-6-(N-ethyl-2,6-dimethylanilino)xanthen-3-ylidene]-(2,6-dimethylphenyl)-ethylazanium is CCN(CCOC(=O)NCCOC(=O)C(C)(C)CC)C(=O)c1ccccc1-c1c2cc/c(=[N+](/CC)c3c(C)cccc3C)cc-2oc2cc(N(CC)c3c(C)cccc3C)ccc12.

What is the InChIKey of [9-[2-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]ethyl-ethylcarbamoyl]phenyl]-6-(N-ethyl-2,6-dimethylanilino)xanthen-3-ylidene]-(2,6-dimethylphenyl)-ethylazanium?

The InChIKey is JXPMWBAAOZOHNL-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H62N4O6/c1-11-53(9,10)51(59)61-31-29-54-52(60)62-32-30-55(12-2)50(58)42-24-16-15-23-41(42)47-43-27-25-39(56(13-3)48-35(5)19-17-20-36(48)6)33-45(43)63-46-34-40(26-28-44(46)47)57(14-4)49-37(7)21-18-22-38(49)8/h15-28,33-34H,11-14,29-32H2,1-10H3/p+1.

What are the key properties of [9-[2-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]ethyl-ethylcarbamoyl]phenyl]-6-(N-ethyl-2,6-dimethylanilino)xanthen-3-ylidene]-(2,6-dimethylphenyl)-ethylazanium?

[9-[2-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]ethyl-ethylcarbamoyl]phenyl]-6-(N-ethyl-2,6-dimethylanilino)xanthen-3-ylidene]-(2,6-dimethylphenyl)-ethylazanium has a molecular weight of 852.11 g/mol, XLogP of 10.89, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[2-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]ethyl-ethylcarbamoyl]phenyl]-6-(N-ethyl-2,6-dimethylanilino)xanthen-3-ylidene]-(2,6-dimethylphenyl)-ethylazanium is sourced from PubChem (CID 118638232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).