2-[2-[2,5-dimethyl-N-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-triethylazanium;methane

C32H67N3O3+2 — CID 158816775

IUPAC2-[2-[2,5-dimethyl-N-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-triethylazanium;methane
SMILESC.C.CC[N+](CC)(CC)CCOCCOCCN(CCOCC[N+](CC)(CC)CC)c1cc(C)ccc1C
InChIInChI=1S/C30H59N3O3.2CH4/c1-9-32(10-2,11-3)19-23-34-21-17-31(30-27-28(7)15-16-29(30)8)18-22-35-25-26-36-24-20-33(12-4,13-5)14-6;;/h15-16,27H,9-14,17-26H2,1-8H3;2*1H4/q+2;;
InChIKeyIVJGBOJKZITMDI-UHFFFAOYSA-N
MW541.91 g/mol
LogP6.18
Rot. Bonds22

About 2-[2-[2,5-dimethyl-N-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-triethylazanium;methane

2-[2-[2,5-dimethyl-N-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-triethylazanium;methane (PubChem CID 158816775) has the molecular formula C32H67N3O3+2 and a molecular weight of 541.91 g/mol. Its IUPAC name is 2-[2-[2,5-dimethyl-N-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-triethylazanium;methane.

Molecular Properties

Compound Name2-[2-[2,5-dimethyl-N-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-triethylazanium;methane
PubChem CID158816775
Molecular FormulaC32H67N3O3+2
Molecular Weight541.91 g/mol
Exact Mass541.52
IUPAC Name2-[2-[2,5-dimethyl-N-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-triethylazanium;methane
SMILESC.C.CC[N+](CC)(CC)CCOCCOCCN(CCOCC[N+](CC)(CC)CC)c1cc(C)ccc1C
InChIInChI=1S/C30H59N3O3.2CH4/c1-9-32(10-2,11-3)19-23-34-21-17-31(30-27-28(7)15-16-29(30)8)18-22-35-25-26-36-24-20-33(12-4,13-5)14-6;;/h15-16,27H,9-14,17-26H2,1-8H3;2*1H4/q+2;;
InChIKeyIVJGBOJKZITMDI-UHFFFAOYSA-N
XLogP6.18
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.91
LogP ≤ 56.18
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-[2,5-dimethyl-N-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-triethylazanium;methane with MolForge

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Related Compounds

triethyl-[2-[2-(N-ethyl-3,4-dimethylanilino)ethoxy]ethyl]azanium
CID 70799761
tris(2-hydroxyethyl)-[2-[2-[2-methoxy-5-methyl-N-[2-[2-[2-[tris(2-hydroxyethyl)azaniumyl]ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl]azanium
CID 140580932
2,5-dimethyl-N,N-dipropylaniline
CID 13113808
triethyl-[2-[2-methyl-5-(4-methylphenyl)-4-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl]azanium
CID 59960006
diethyl-[2-[2-(N-ethyl-3-methylanilino)ethoxy]ethyl]-methylazanium
CID 153492918
2-[bis(2-ethoxyethyl)amino]-4-methylbenzoic acid
CID 82939762
3-[N-(2-carboxyethyl)-2,5-dimethylanilino]propanoic acid
CID 19706421
3-(N-ethyl-2,5-dimethylanilino)propan-1-ol
CID 110935894
2-[2-[2-[2-[2-(N-ethyl-3-methylanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-dimethyl-propylazanium
CID 148560037
2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-triethylazanium
CID 87850328
triethyl-[2-[2-(2-phenoxyethoxy)ethoxy]ethyl]azanium
CID 57258749
N'-benzyl-N'-(2,5-dimethylphenyl)ethane-1,2-diamine
CID 39357128

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,5-dimethyl-N-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-triethylazanium;methane?
The IUPAC name of 2-[2-[2,5-dimethyl-N-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-triethylazanium;methane (CID 158816775) is 2-[2-[2,5-dimethyl-N-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-triethylazanium;methane.
What is the SMILES notation for 2-[2-[2,5-dimethyl-N-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-triethylazanium;methane?
The canonical SMILES for 2-[2-[2,5-dimethyl-N-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-triethylazanium;methane is C.C.CC[N+](CC)(CC)CCOCCOCCN(CCOCC[N+](CC)(CC)CC)c1cc(C)ccc1C.
What is the InChIKey of 2-[2-[2,5-dimethyl-N-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-triethylazanium;methane?
The InChIKey is IVJGBOJKZITMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59N3O3.2CH4/c1-9-32(10-2,11-3)19-23-34-21-17-31(30-27-28(7)15-16-29(30)8)18-22-35-25-26-36-24-20-33(12-4,13-5)14-6;;/h15-16,27H,9-14,17-26H2,1-8H3;2*1H4/q+2;;.
What are the key properties of 2-[2-[2,5-dimethyl-N-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-triethylazanium;methane?
2-[2-[2,5-dimethyl-N-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-triethylazanium;methane has a molecular weight of 541.91 g/mol, XLogP of 6.18, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,5-dimethyl-N-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-triethylazanium;methane is sourced from PubChem (CID 158816775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).