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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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).