2-[4-[[4,6-bis[4-[2-(trimethylazaniumyl)ethoxycarbonyl]phenoxy]-1,3,5-triazin-2-yl]oxy]benzoyl]oxyethyl-trimethylazanium

C39H51N6O9+3 — CID 91885433

IUPAC2-[4-[[4,6-bis[4-[2-(trimethylazaniumyl)ethoxycarbonyl]phenoxy]-1,3,5-triazin-2-yl]oxy]benzoyl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOC(=O)c1ccc(Oc2nc(Oc3ccc(C(=O)OCC[N+](C)(C)C)cc3)nc(Oc3ccc(C(=O)OCC[N+](C)(C)C)cc3)n2)cc1
InChIInChI=1S/C39H51N6O9/c1-43(2,3)22-25-49-34(46)28-10-16-31(17-11-28)52-37-40-38(53-32-18-12-29(13-19-32)35(47)50-26-23-44(4,5)6)42-39(41-37)54-33-20-14-30(15-21-33)36(48)51-27-24-45(7,8)9/h10-21H,22-27H2,1-9H3/q+3
InChIKeyBLMNXXGEDNNOQP-UHFFFAOYSA-N
MW747.87 g/mol
LogP4.84
Rot. Bonds18

About 2-[4-[[4,6-bis[4-[2-(trimethylazaniumyl)ethoxycarbonyl]phenoxy]-1,3,5-triazin-2-yl]oxy]benzoyl]oxyethyl-trimethylazanium

2-[4-[[4,6-bis[4-[2-(trimethylazaniumyl)ethoxycarbonyl]phenoxy]-1,3,5-triazin-2-yl]oxy]benzoyl]oxyethyl-trimethylazanium (PubChem CID 91885433) has the molecular formula C39H51N6O9+3 and a molecular weight of 747.87 g/mol. Its IUPAC name is 2-[4-[[4,6-bis[4-[2-(trimethylazaniumyl)ethoxycarbonyl]phenoxy]-1,3,5-triazin-2-yl]oxy]benzoyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[4-[[4,6-bis[4-[2-(trimethylazaniumyl)ethoxycarbonyl]phenoxy]-1,3,5-triazin-2-yl]oxy]benzoyl]oxyethyl-trimethylazanium
PubChem CID91885433
Molecular FormulaC39H51N6O9+3
Molecular Weight747.87 g/mol
Exact Mass747.37
IUPAC Name2-[4-[[4,6-bis[4-[2-(trimethylazaniumyl)ethoxycarbonyl]phenoxy]-1,3,5-triazin-2-yl]oxy]benzoyl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOC(=O)c1ccc(Oc2nc(Oc3ccc(C(=O)OCC[N+](C)(C)C)cc3)nc(Oc3ccc(C(=O)OCC[N+](C)(C)C)cc3)n2)cc1
InChIInChI=1S/C39H51N6O9/c1-43(2,3)22-25-49-34(46)28-10-16-31(17-11-28)52-37-40-38(53-32-18-12-29(13-19-32)35(47)50-26-23-44(4,5)6)42-39(41-37)54-33-20-14-30(15-21-33)36(48)51-27-24-45(7,8)9/h10-21H,22-27H2,1-9H3/q+3
InChIKeyBLMNXXGEDNNOQP-UHFFFAOYSA-N
XLogP4.84
TPSA145.26 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.87
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[4-[[4,6-bis[4-[2-(trimethylazaniumyl)ethoxycarbonyl]phenoxy]-1,3,5-triazin-2-yl]oxy]benzoyl]oxyethyl-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4,6-bis[4-[2-(trimethylazaniumyl)ethoxycarbonyl]phenoxy]-1,3,5-triazin-2-yl]oxy]benzoyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[4-[[4,6-bis[4-[2-(trimethylazaniumyl)ethoxycarbonyl]phenoxy]-1,3,5-triazin-2-yl]oxy]benzoyl]oxyethyl-trimethylazanium (CID 91885433) is 2-[4-[[4,6-bis[4-[2-(trimethylazaniumyl)ethoxycarbonyl]phenoxy]-1,3,5-triazin-2-yl]oxy]benzoyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[4-[[4,6-bis[4-[2-(trimethylazaniumyl)ethoxycarbonyl]phenoxy]-1,3,5-triazin-2-yl]oxy]benzoyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[4-[[4,6-bis[4-[2-(trimethylazaniumyl)ethoxycarbonyl]phenoxy]-1,3,5-triazin-2-yl]oxy]benzoyl]oxyethyl-trimethylazanium is C[N+](C)(C)CCOC(=O)c1ccc(Oc2nc(Oc3ccc(C(=O)OCC[N+](C)(C)C)cc3)nc(Oc3ccc(C(=O)OCC[N+](C)(C)C)cc3)n2)cc1.
What is the InChIKey of 2-[4-[[4,6-bis[4-[2-(trimethylazaniumyl)ethoxycarbonyl]phenoxy]-1,3,5-triazin-2-yl]oxy]benzoyl]oxyethyl-trimethylazanium?
The InChIKey is BLMNXXGEDNNOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N6O9/c1-43(2,3)22-25-49-34(46)28-10-16-31(17-11-28)52-37-40-38(53-32-18-12-29(13-19-32)35(47)50-26-23-44(4,5)6)42-39(41-37)54-33-20-14-30(15-21-33)36(48)51-27-24-45(7,8)9/h10-21H,22-27H2,1-9H3/q+3.
What are the key properties of 2-[4-[[4,6-bis[4-[2-(trimethylazaniumyl)ethoxycarbonyl]phenoxy]-1,3,5-triazin-2-yl]oxy]benzoyl]oxyethyl-trimethylazanium?
2-[4-[[4,6-bis[4-[2-(trimethylazaniumyl)ethoxycarbonyl]phenoxy]-1,3,5-triazin-2-yl]oxy]benzoyl]oxyethyl-trimethylazanium has a molecular weight of 747.87 g/mol, XLogP of 4.84, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4,6-bis[4-[2-(trimethylazaniumyl)ethoxycarbonyl]phenoxy]-1,3,5-triazin-2-yl]oxy]benzoyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 91885433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).