3-[4-ethoxy-5-[[5-ethoxy-4-[[5-ethoxy-4-[[5-ethoxy-4-[[4-ethyl-2,5-bis[6-(trimethylazaniumyl)hexoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-methylphenoxy]propyl-trimethylazanium

C87H148N6O10+6 — CID 164739444

IUPAC3-[4-ethoxy-5-[[5-ethoxy-4-[[5-ethoxy-4-[[5-ethoxy-4-[[4-ethyl-2,5-bis[6-(trimethylazaniumyl)hexoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-methylphenoxy]propyl-trimethylazanium
SMILESCCOc1cc(Cc2cc(OCCC[N+](C)(C)C)c(Cc3cc(OCCC[N+](C)(C)C)c(Cc4cc(OCCC[N+](C)(C)C)c(C)cc4OCC)cc3OCC)cc2OCC)c(OCCC[N+](C)(C)C)cc1Cc1cc(OCCCCCC[N+](C)(C)C)c(CC)cc1OCCCCCC[N+](C)(C)C
InChIInChI=1S/C87H148N6O10/c1-25-69-59-84(100-49-37-33-31-35-43-89(10,11)12)74(61-80(69)99-48-36-32-30-34-42-88(7,8)9)56-71-65-86(102-52-40-46-92(19,20)21)76(63-82(71)96-28-4)58-73-67-87(103-53-41-47-93(22,23)24)77(64-83(73)97-29-5)57-72-66-85(101-51-39-45-91(16,17)18)75(62-81(72)95-27-3)55-70-60-78(68(6)54-79(70)94-26-2)98-50-38-44-90(13,14)15/h54,59-67H,25-53,55-58H2,1-24H3/q+6
InChIKeyLJMNKGYRUOGUES-UHFFFAOYSA-N
MW1438.17 g/mol
LogP15.71
Rot. Bonds53

About 3-[4-ethoxy-5-[[5-ethoxy-4-[[5-ethoxy-4-[[5-ethoxy-4-[[4-ethyl-2,5-bis[6-(trimethylazaniumyl)hexoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-methylphenoxy]propyl-trimethylazanium

3-[4-ethoxy-5-[[5-ethoxy-4-[[5-ethoxy-4-[[5-ethoxy-4-[[4-ethyl-2,5-bis[6-(trimethylazaniumyl)hexoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-methylphenoxy]propyl-trimethylazanium (PubChem CID 164739444) has the molecular formula C87H148N6O10+6 and a molecular weight of 1438.17 g/mol. Its IUPAC name is 3-[4-ethoxy-5-[[5-ethoxy-4-[[5-ethoxy-4-[[5-ethoxy-4-[[4-ethyl-2,5-bis[6-(trimethylazaniumyl)hexoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-methylphenoxy]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[4-ethoxy-5-[[5-ethoxy-4-[[5-ethoxy-4-[[5-ethoxy-4-[[4-ethyl-2,5-bis[6-(trimethylazaniumyl)hexoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-methylphenoxy]propyl-trimethylazanium
PubChem CID164739444
Molecular FormulaC87H148N6O10+6
Molecular Weight1438.17 g/mol
Exact Mass1437.12
IUPAC Name3-[4-ethoxy-5-[[5-ethoxy-4-[[5-ethoxy-4-[[5-ethoxy-4-[[4-ethyl-2,5-bis[6-(trimethylazaniumyl)hexoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-methylphenoxy]propyl-trimethylazanium
SMILESCCOc1cc(Cc2cc(OCCC[N+](C)(C)C)c(Cc3cc(OCCC[N+](C)(C)C)c(Cc4cc(OCCC[N+](C)(C)C)c(C)cc4OCC)cc3OCC)cc2OCC)c(OCCC[N+](C)(C)C)cc1Cc1cc(OCCCCCC[N+](C)(C)C)c(CC)cc1OCCCCCC[N+](C)(C)C
InChIInChI=1S/C87H148N6O10/c1-25-69-59-84(100-49-37-33-31-35-43-89(10,11)12)74(61-80(69)99-48-36-32-30-34-42-88(7,8)9)56-71-65-86(102-52-40-46-92(19,20)21)76(63-82(71)96-28-4)58-73-67-87(103-53-41-47-93(22,23)24)77(64-83(73)97-29-5)57-72-66-85(101-51-39-45-91(16,17)18)75(62-81(72)95-27-3)55-70-60-78(68(6)54-79(70)94-26-2)98-50-38-44-90(13,14)15/h54,59-67H,25-53,55-58H2,1-24H3/q+6
InChIKeyLJMNKGYRUOGUES-UHFFFAOYSA-N
XLogP15.71
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds53
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001438.17
LogP ≤ 515.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[4-ethoxy-5-[[5-ethoxy-4-[[5-ethoxy-4-[[5-ethoxy-4-[[4-ethyl-2,5-bis[6-(trimethylazaniumyl)hexoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-methylphenoxy]propyl-trimethylazanium with MolForge

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Related Compounds

bis(3-[2-ethyl-5-methyl-4-[3-(trimethylazaniumyl)propoxy]phenoxy]propyl-trimethylazanium);triethyl-[3-[2-ethyl-5-methyl-4-(3-triethylphosphaniumylpropoxy)phenoxy]propyl]phosphanium
CID 160833690
2-[2-[[4-[[4-[[4-[[2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]-4-methylphenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-2,5-bis[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenyl]methyl]-5-ethyl-4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]phenoxy]ethyl-(2-hydroxyethyl)-dimethylazanium
CID 164739447
2-[2-ethyl-4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]-5-methylphenoxy]ethyl-(2-hydroxyethyl)-dimethylazanium
CID 153496927
1-ethoxy-4-ethyl-2,5-dimethylbenzene
CID 84761080
1-[2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-1-ium;2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(trimethylazaniumyl)ethoxy]phenoxy]ethyl-trimethylazanium;triethyl-[2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(triethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(triethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(triethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(triethylazaniumyl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl]azanium
CID 165080028
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
2-(2,5-diethoxy-4-methylphenyl)acetic acid
CID 4286018
1-[2-[2-[[4-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-1-ium
CID 164739443
trimethyl-[3-(2-methyl-4-sulfanylphenoxy)propyl]azanium
CID 141415323
1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
1-bromo-4-ethoxy-2,5-diethylbenzene
CID 146408869
1-bromo-4-(3-chloropropoxy)-5-ethyl-2-methylbenzene
CID 142063917

Frequently Asked Questions

What is the IUPAC name of 3-[4-ethoxy-5-[[5-ethoxy-4-[[5-ethoxy-4-[[5-ethoxy-4-[[4-ethyl-2,5-bis[6-(trimethylazaniumyl)hexoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-methylphenoxy]propyl-trimethylazanium?
The IUPAC name of 3-[4-ethoxy-5-[[5-ethoxy-4-[[5-ethoxy-4-[[5-ethoxy-4-[[4-ethyl-2,5-bis[6-(trimethylazaniumyl)hexoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-methylphenoxy]propyl-trimethylazanium (CID 164739444) is 3-[4-ethoxy-5-[[5-ethoxy-4-[[5-ethoxy-4-[[5-ethoxy-4-[[4-ethyl-2,5-bis[6-(trimethylazaniumyl)hexoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-methylphenoxy]propyl-trimethylazanium.
What is the SMILES notation for 3-[4-ethoxy-5-[[5-ethoxy-4-[[5-ethoxy-4-[[5-ethoxy-4-[[4-ethyl-2,5-bis[6-(trimethylazaniumyl)hexoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-methylphenoxy]propyl-trimethylazanium?
The canonical SMILES for 3-[4-ethoxy-5-[[5-ethoxy-4-[[5-ethoxy-4-[[5-ethoxy-4-[[4-ethyl-2,5-bis[6-(trimethylazaniumyl)hexoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-methylphenoxy]propyl-trimethylazanium is CCOc1cc(Cc2cc(OCCC[N+](C)(C)C)c(Cc3cc(OCCC[N+](C)(C)C)c(Cc4cc(OCCC[N+](C)(C)C)c(C)cc4OCC)cc3OCC)cc2OCC)c(OCCC[N+](C)(C)C)cc1Cc1cc(OCCCCCC[N+](C)(C)C)c(CC)cc1OCCCCCC[N+](C)(C)C.
What is the InChIKey of 3-[4-ethoxy-5-[[5-ethoxy-4-[[5-ethoxy-4-[[5-ethoxy-4-[[4-ethyl-2,5-bis[6-(trimethylazaniumyl)hexoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-methylphenoxy]propyl-trimethylazanium?
The InChIKey is LJMNKGYRUOGUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H148N6O10/c1-25-69-59-84(100-49-37-33-31-35-43-89(10,11)12)74(61-80(69)99-48-36-32-30-34-42-88(7,8)9)56-71-65-86(102-52-40-46-92(19,20)21)76(63-82(71)96-28-4)58-73-67-87(103-53-41-47-93(22,23)24)77(64-83(73)97-29-5)57-72-66-85(101-51-39-45-91(16,17)18)75(62-81(72)95-27-3)55-70-60-78(68(6)54-79(70)94-26-2)98-50-38-44-90(13,14)15/h54,59-67H,25-53,55-58H2,1-24H3/q+6.
What are the key properties of 3-[4-ethoxy-5-[[5-ethoxy-4-[[5-ethoxy-4-[[5-ethoxy-4-[[4-ethyl-2,5-bis[6-(trimethylazaniumyl)hexoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-methylphenoxy]propyl-trimethylazanium?
3-[4-ethoxy-5-[[5-ethoxy-4-[[5-ethoxy-4-[[5-ethoxy-4-[[4-ethyl-2,5-bis[6-(trimethylazaniumyl)hexoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-methylphenoxy]propyl-trimethylazanium has a molecular weight of 1438.17 g/mol, XLogP of 15.71, 53 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethoxy-5-[[5-ethoxy-4-[[5-ethoxy-4-[[5-ethoxy-4-[[4-ethyl-2,5-bis[6-(trimethylazaniumyl)hexoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-methylphenoxy]propyl-trimethylazanium is sourced from PubChem (CID 164739444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).