2-[2-(dodecoxymethyl)-2-[2-[ethyl(dimethyl)azaniumyl]ethoxymethyl]-9-hexoxynonoxy]ethyl-ethyl-dimethylazanium

C41H88N2O4+2 — CID 58491992

IUPAC2-[2-(dodecoxymethyl)-2-[2-[ethyl(dimethyl)azaniumyl]ethoxymethyl]-9-hexoxynonoxy]ethyl-ethyl-dimethylazanium
SMILESCCCCCCCCCCCCOCC(CCCCCCCOCCCCCC)(COCC[N+](C)(C)CC)COCC[N+](C)(C)CC
InChIInChI=1S/C41H88N2O4/c1-9-13-15-17-18-19-20-21-24-29-35-45-38-41(39-46-36-31-42(5,6)11-3,40-47-37-32-43(7,8)12-4)30-26-23-22-25-28-34-44-33-27-16-14-10-2/h9-40H2,1-8H3/q+2
InChIKeyZKHGLFNTCZNFMG-UHFFFAOYSA-N
MW673.16 g/mol
LogP10.07
Rot. Bonds38

About 2-[2-(dodecoxymethyl)-2-[2-[ethyl(dimethyl)azaniumyl]ethoxymethyl]-9-hexoxynonoxy]ethyl-ethyl-dimethylazanium

2-[2-(dodecoxymethyl)-2-[2-[ethyl(dimethyl)azaniumyl]ethoxymethyl]-9-hexoxynonoxy]ethyl-ethyl-dimethylazanium (PubChem CID 58491992) has the molecular formula C41H88N2O4+2 and a molecular weight of 673.16 g/mol. Its IUPAC name is 2-[2-(dodecoxymethyl)-2-[2-[ethyl(dimethyl)azaniumyl]ethoxymethyl]-9-hexoxynonoxy]ethyl-ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[2-(dodecoxymethyl)-2-[2-[ethyl(dimethyl)azaniumyl]ethoxymethyl]-9-hexoxynonoxy]ethyl-ethyl-dimethylazanium
PubChem CID58491992
Molecular FormulaC41H88N2O4+2
Molecular Weight673.16 g/mol
Exact Mass672.67
IUPAC Name2-[2-(dodecoxymethyl)-2-[2-[ethyl(dimethyl)azaniumyl]ethoxymethyl]-9-hexoxynonoxy]ethyl-ethyl-dimethylazanium
SMILESCCCCCCCCCCCCOCC(CCCCCCCOCCCCCC)(COCC[N+](C)(C)CC)COCC[N+](C)(C)CC
InChIInChI=1S/C41H88N2O4/c1-9-13-15-17-18-19-20-21-24-29-35-45-38-41(39-46-36-31-42(5,6)11-3,40-47-37-32-43(7,8)12-4)30-26-23-22-25-28-34-44-33-27-16-14-10-2/h9-40H2,1-8H3/q+2
InChIKeyZKHGLFNTCZNFMG-UHFFFAOYSA-N
XLogP10.07
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.16
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(dodecoxymethyl)-2-[2-[ethyl(dimethyl)azaniumyl]ethoxymethyl]-9-hexoxynonoxy]ethyl-ethyl-dimethylazanium with MolForge

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Related Compounds

[12-heptoxy-4-(tetradecoxymethyl)-4-[3-(trimethylazaniumyl)propyl]dodecyl]-trimethylazanium diiodide
CID 161397678
1-decoxy-2,2-bis(iodomethyl)-8-pentoxyoctane
CID 58491994
2-(5-butoxypentyl)-2-(octoxymethyl)propane-1,3-diol
CID 58492091
4-(bromomethyl)-4-(octoxymethyl)heptane
CID 65005941
ethyl-dimethyl-(2-propoxyethyl)azanium
CID 87916189
2-(5-butoxypentyl)-N,N,N',N'-tetramethyl-2-(octoxymethyl)propane-1,3-diamine
CID 58492058
4-(8-heptoxyoctyl)-N,N,N',N'-tetramethyl-4-(tetradecoxymethyl)heptane-1,7-diamine
CID 58492003
trimethyl(2-octoxyethyl)azanium bromide
CID 158985306
3-(bromomethyl)-3-(hexoxymethyl)pentane
CID 64998360
2-(hydroxymethyl)-2-(tridecoxymethyl)propane-1,3-diol
CID 22035112
decyl-dimethyl-(octoxymethyl)azanium
CID 10406436
1-heptoxydocosane
CID 91692957

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dodecoxymethyl)-2-[2-[ethyl(dimethyl)azaniumyl]ethoxymethyl]-9-hexoxynonoxy]ethyl-ethyl-dimethylazanium?
The IUPAC name of 2-[2-(dodecoxymethyl)-2-[2-[ethyl(dimethyl)azaniumyl]ethoxymethyl]-9-hexoxynonoxy]ethyl-ethyl-dimethylazanium (CID 58491992) is 2-[2-(dodecoxymethyl)-2-[2-[ethyl(dimethyl)azaniumyl]ethoxymethyl]-9-hexoxynonoxy]ethyl-ethyl-dimethylazanium.
What is the SMILES notation for 2-[2-(dodecoxymethyl)-2-[2-[ethyl(dimethyl)azaniumyl]ethoxymethyl]-9-hexoxynonoxy]ethyl-ethyl-dimethylazanium?
The canonical SMILES for 2-[2-(dodecoxymethyl)-2-[2-[ethyl(dimethyl)azaniumyl]ethoxymethyl]-9-hexoxynonoxy]ethyl-ethyl-dimethylazanium is CCCCCCCCCCCCOCC(CCCCCCCOCCCCCC)(COCC[N+](C)(C)CC)COCC[N+](C)(C)CC.
What is the InChIKey of 2-[2-(dodecoxymethyl)-2-[2-[ethyl(dimethyl)azaniumyl]ethoxymethyl]-9-hexoxynonoxy]ethyl-ethyl-dimethylazanium?
The InChIKey is ZKHGLFNTCZNFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H88N2O4/c1-9-13-15-17-18-19-20-21-24-29-35-45-38-41(39-46-36-31-42(5,6)11-3,40-47-37-32-43(7,8)12-4)30-26-23-22-25-28-34-44-33-27-16-14-10-2/h9-40H2,1-8H3/q+2.
What are the key properties of 2-[2-(dodecoxymethyl)-2-[2-[ethyl(dimethyl)azaniumyl]ethoxymethyl]-9-hexoxynonoxy]ethyl-ethyl-dimethylazanium?
2-[2-(dodecoxymethyl)-2-[2-[ethyl(dimethyl)azaniumyl]ethoxymethyl]-9-hexoxynonoxy]ethyl-ethyl-dimethylazanium has a molecular weight of 673.16 g/mol, XLogP of 10.07, 38 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dodecoxymethyl)-2-[2-[ethyl(dimethyl)azaniumyl]ethoxymethyl]-9-hexoxynonoxy]ethyl-ethyl-dimethylazanium is sourced from PubChem (CID 58491992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).