(4-bromo-2-methylphenazin-1-yl) 2-[2-(5-methoxypentoxy)ethoxy]ethyl carbonate

C24H29BrN2O6 — CID 158640345

IUPAC(4-bromo-2-methylphenazin-1-yl) 2-[2-(5-methoxypentoxy)ethoxy]ethyl carbonate
SMILESCOCCCCCOCCOCCOC(=O)Oc1c(C)cc(Br)c2nc3ccccc3nc12
InChIInChI=1S/C24H29BrN2O6/c1-17-16-18(25)21-22(27-20-9-5-4-8-19(20)26-21)23(17)33-24(28)32-15-14-31-13-12-30-11-7-3-6-10-29-2/h4-5,8-9,16H,3,6-7,10-15H2,1-2H3
InChIKeyYYTOODICCFEZHJ-UHFFFAOYSA-N
MW521.41 g/mol
LogP5.22
Rot. Bonds13

About (4-bromo-2-methylphenazin-1-yl) 2-[2-(5-methoxypentoxy)ethoxy]ethyl carbonate

(4-bromo-2-methylphenazin-1-yl) 2-[2-(5-methoxypentoxy)ethoxy]ethyl carbonate (PubChem CID 158640345) has the molecular formula C24H29BrN2O6 and a molecular weight of 521.41 g/mol. Its IUPAC name is (4-bromo-2-methylphenazin-1-yl) 2-[2-(5-methoxypentoxy)ethoxy]ethyl carbonate.

Molecular Properties

Compound Name(4-bromo-2-methylphenazin-1-yl) 2-[2-(5-methoxypentoxy)ethoxy]ethyl carbonate
PubChem CID158640345
Molecular FormulaC24H29BrN2O6
Molecular Weight521.41 g/mol
Exact Mass520.12
IUPAC Name(4-bromo-2-methylphenazin-1-yl) 2-[2-(5-methoxypentoxy)ethoxy]ethyl carbonate
SMILESCOCCCCCOCCOCCOC(=O)Oc1c(C)cc(Br)c2nc3ccccc3nc12
InChIInChI=1S/C24H29BrN2O6/c1-17-16-18(25)21-22(27-20-9-5-4-8-19(20)26-21)23(17)33-24(28)32-15-14-31-13-12-30-11-7-3-6-10-29-2/h4-5,8-9,16H,3,6-7,10-15H2,1-2H3
InChIKeyYYTOODICCFEZHJ-UHFFFAOYSA-N
XLogP5.22
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.41
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-methylphenazin-1-yl) 2-[2-(5-methoxypentoxy)ethoxy]ethyl carbonate?
The IUPAC name of (4-bromo-2-methylphenazin-1-yl) 2-[2-(5-methoxypentoxy)ethoxy]ethyl carbonate (CID 158640345) is (4-bromo-2-methylphenazin-1-yl) 2-[2-(5-methoxypentoxy)ethoxy]ethyl carbonate.
What is the SMILES notation for (4-bromo-2-methylphenazin-1-yl) 2-[2-(5-methoxypentoxy)ethoxy]ethyl carbonate?
The canonical SMILES for (4-bromo-2-methylphenazin-1-yl) 2-[2-(5-methoxypentoxy)ethoxy]ethyl carbonate is COCCCCCOCCOCCOC(=O)Oc1c(C)cc(Br)c2nc3ccccc3nc12.
What is the InChIKey of (4-bromo-2-methylphenazin-1-yl) 2-[2-(5-methoxypentoxy)ethoxy]ethyl carbonate?
The InChIKey is YYTOODICCFEZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN2O6/c1-17-16-18(25)21-22(27-20-9-5-4-8-19(20)26-21)23(17)33-24(28)32-15-14-31-13-12-30-11-7-3-6-10-29-2/h4-5,8-9,16H,3,6-7,10-15H2,1-2H3.
What are the key properties of (4-bromo-2-methylphenazin-1-yl) 2-[2-(5-methoxypentoxy)ethoxy]ethyl carbonate?
(4-bromo-2-methylphenazin-1-yl) 2-[2-(5-methoxypentoxy)ethoxy]ethyl carbonate has a molecular weight of 521.41 g/mol, XLogP of 5.22, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-methylphenazin-1-yl) 2-[2-(5-methoxypentoxy)ethoxy]ethyl carbonate is sourced from PubChem (CID 158640345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).