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

C69H132N4O6P2+6 — CID 160833690

IUPACbis(3-[2-ethyl-5-methyl-4-[3-(trimethylazaniumyl)propoxy]phenoxy]propyl-trimethylazanium);triethyl-[3-[2-ethyl-5-methyl-4-(3-triethylphosphaniumylpropoxy)phenoxy]propyl]phosphanium
SMILESCCc1cc(OCCC[N+](C)(C)C)c(C)cc1OCCC[N+](C)(C)C.CCc1cc(OCCC[N+](C)(C)C)c(C)cc1OCCC[N+](C)(C)C.CCc1cc(OCCC[P+](CC)(CC)CC)c(C)cc1OCCC[P+](CC)(CC)CC
InChIInChI=1S/C27H52O2P2.2C21H40N2O2/c1-9-25-23-26(28-18-16-20-30(10-2,11-3)12-4)24(8)22-27(25)29-19-17-21-31(13-5,14-6)15-7;2*1-9-19-17-20(24-14-10-12-22(3,4)5)18(2)16-21(19)25-15-11-13-23(6,7)8/h22-23H,9-21H2,1-8H3;2*16-17H,9-15H2,1-8H3/q3*+2
InChIKeySHDFKYJIRVQMFW-UHFFFAOYSA-N
MW1175.78 g/mol
LogP15.27
Rot. Bonds39

About 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

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 (PubChem CID 160833690) has the molecular formula C69H132N4O6P2+6 and a molecular weight of 1175.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(3-[2-ethyl-5-methyl-4-[3-(trimethylazaniumyl)propoxy]phenoxy]propyl-trimethylazanium);triethyl-[3-[2-ethyl-5-methyl-4-(3-triethylphosphaniumylpropoxy)phenoxy]propyl]phosphanium
PubChem CID160833690
Molecular FormulaC69H132N4O6P2+6
Molecular Weight1175.78 g/mol
Exact Mass1174.96
IUPAC Namebis(3-[2-ethyl-5-methyl-4-[3-(trimethylazaniumyl)propoxy]phenoxy]propyl-trimethylazanium);triethyl-[3-[2-ethyl-5-methyl-4-(3-triethylphosphaniumylpropoxy)phenoxy]propyl]phosphanium
SMILESCCc1cc(OCCC[N+](C)(C)C)c(C)cc1OCCC[N+](C)(C)C.CCc1cc(OCCC[N+](C)(C)C)c(C)cc1OCCC[N+](C)(C)C.CCc1cc(OCCC[P+](CC)(CC)CC)c(C)cc1OCCC[P+](CC)(CC)CC
InChIInChI=1S/C27H52O2P2.2C21H40N2O2/c1-9-25-23-26(28-18-16-20-30(10-2,11-3)12-4)24(8)22-27(25)29-19-17-21-31(13-5,14-6)15-7;2*1-9-19-17-20(24-14-10-12-22(3,4)5)18(2)16-21(19)25-15-11-13-23(6,7)8/h22-23H,9-21H2,1-8H3;2*16-17H,9-15H2,1-8H3/q3*+2
InChIKeySHDFKYJIRVQMFW-UHFFFAOYSA-N
XLogP15.27
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001175.78
LogP ≤ 515.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
2-[2-ethyl-4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]-5-methylphenoxy]ethyl-(2-hydroxyethyl)-dimethylazanium
CID 153496927
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
trimethyl-[3-(2-methyl-4-sulfanylphenoxy)propyl]azanium
CID 141415323
1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
trimethyl-[3-[4-[3-(trimethylazaniumyl)propoxy]-2,5-bis(triphenylphosphaniumylmethyl)phenoxy]propyl]azanium
CID 102355418
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-bromo-4-(3-chloropropoxy)-5-ethyl-2-methylbenzene
CID 142063917
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
6-[4-(aminomethyl)-2-methyl-5-propoxyphenoxy]hexan-3-ol
CID 129262266
1-ethoxy-4-ethyl-2,5-dimethylbenzene
CID 84761080
6-(2,5-dimethyl-4-propoxyphenyl)hexan-3-amine
CID 83940981

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(OCCC[N+](C)(C)C)c(C)cc1OCCC[N+](C)(C)C.CCc1cc(OCCC[N+](C)(C)C)c(C)cc1OCCC[N+](C)(C)C.CCc1cc(OCCC[P+](CC)(CC)CC)c(C)cc1OCCC[P+](CC)(CC)CC.
What is the InChIKey of 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?
The InChIKey is SHDFKYJIRVQMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O2P2.2C21H40N2O2/c1-9-25-23-26(28-18-16-20-30(10-2,11-3)12-4)24(8)22-27(25)29-19-17-21-31(13-5,14-6)15-7;2*1-9-19-17-20(24-14-10-12-22(3,4)5)18(2)16-21(19)25-15-11-13-23(6,7)8/h22-23H,9-21H2,1-8H3;2*16-17H,9-15H2,1-8H3/q3*+2.
What are the key properties of 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?
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 has a molecular weight of 1175.78 g/mol, XLogP of 15.27, 39 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160833690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).