trimethyl-[2-[2-[2-(3-methyl-N-[3-propan-2-yloxy-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]propyl]anilino)ethoxy]ethoxy]ethyl]azanium

C31H61N3O6+2 — CID 140731477

IUPACtrimethyl-[2-[2-[2-(3-methyl-N-[3-propan-2-yloxy-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]propyl]anilino)ethoxy]ethoxy]ethyl]azanium
SMILESCc1cccc(N(CCOCCOCC[N+](C)(C)C)CC(COC(C)C)OCCOCCOCC[N+](C)(C)C)c1
InChIInChI=1S/C31H61N3O6/c1-28(2)40-27-31(39-24-23-38-22-21-37-18-15-34(7,8)9)26-32(30-12-10-11-29(3)25-30)13-16-35-19-20-36-17-14-33(4,5)6/h10-12,25,28,31H,13-24,26-27H2,1-9H3/q+2
InChIKeyCXWOMWPEXDKISH-UHFFFAOYSA-N
MW571.84 g/mol
LogP3.09
Rot. Bonds25

About trimethyl-[2-[2-[2-(3-methyl-N-[3-propan-2-yloxy-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]propyl]anilino)ethoxy]ethoxy]ethyl]azanium

trimethyl-[2-[2-[2-(3-methyl-N-[3-propan-2-yloxy-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]propyl]anilino)ethoxy]ethoxy]ethyl]azanium (PubChem CID 140731477) has the molecular formula C31H61N3O6+2 and a molecular weight of 571.84 g/mol. Its IUPAC name is trimethyl-[2-[2-[2-(3-methyl-N-[3-propan-2-yloxy-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]propyl]anilino)ethoxy]ethoxy]ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[2-[2-(3-methyl-N-[3-propan-2-yloxy-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]propyl]anilino)ethoxy]ethoxy]ethyl]azanium
PubChem CID140731477
Molecular FormulaC31H61N3O6+2
Molecular Weight571.84 g/mol
Exact Mass571.45
IUPAC Nametrimethyl-[2-[2-[2-(3-methyl-N-[3-propan-2-yloxy-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]propyl]anilino)ethoxy]ethoxy]ethyl]azanium
SMILESCc1cccc(N(CCOCCOCC[N+](C)(C)C)CC(COC(C)C)OCCOCCOCC[N+](C)(C)C)c1
InChIInChI=1S/C31H61N3O6/c1-28(2)40-27-31(39-24-23-38-22-21-37-18-15-34(7,8)9)26-32(30-12-10-11-29(3)25-30)13-16-35-19-20-36-17-14-33(4,5)6/h10-12,25,28,31H,13-24,26-27H2,1-9H3/q+2
InChIKeyCXWOMWPEXDKISH-UHFFFAOYSA-N
XLogP3.09
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.84
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[2-[2-[2-(3-methyl-N-[2-phenyl-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]ethyl]anilino)-1-phenylethoxy]ethoxy]ethyl]azanium
CID 140580929
diethyl-[2-[2-(N-ethyl-3-methylanilino)ethoxy]ethyl]-methylazanium
CID 153492918
2-[2-[2-[2-[2-(N-ethyl-3-methylanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-dimethyl-propylazanium
CID 148560037
N-[2-(2-methoxyethoxy)ethyl]-N-(2-methoxyethyl)-3-methylaniline
CID 124925556
2-[N-[2-(2-hydroxyethoxy)ethyl]-3-methylanilino]ethanol
CID 54440196
3-methyl-N,N-bis(2-prop-2-enoxyethyl)aniline
CID 139697285
N-[2-(1-ethoxyethoxy)ethyl]-N-ethyl-3-methylaniline
CID 131710840
N-[2-[1-(2-chloroethoxy)propan-2-yloxy]ethyl]-N-ethyl-3-methylaniline
CID 126575366
2-[3-methyl-N-(2-methylpropyl)anilino]ethanol
CID 91509745
3-methyl-N,N-bis[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]aniline
CID 21043196
1-[methyl-[2-(3-methylphenoxy)ethyl]amino]-3-propan-2-yloxypropan-2-ol
CID 78820677
trimethyl-[2-(3-methylphenoxy)ethyl]azanium iodide
CID 160571786

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[2-[2-(3-methyl-N-[3-propan-2-yloxy-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]propyl]anilino)ethoxy]ethoxy]ethyl]azanium?
The IUPAC name of trimethyl-[2-[2-[2-(3-methyl-N-[3-propan-2-yloxy-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]propyl]anilino)ethoxy]ethoxy]ethyl]azanium (CID 140731477) is trimethyl-[2-[2-[2-(3-methyl-N-[3-propan-2-yloxy-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]propyl]anilino)ethoxy]ethoxy]ethyl]azanium.
What is the SMILES notation for trimethyl-[2-[2-[2-(3-methyl-N-[3-propan-2-yloxy-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]propyl]anilino)ethoxy]ethoxy]ethyl]azanium?
The canonical SMILES for trimethyl-[2-[2-[2-(3-methyl-N-[3-propan-2-yloxy-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]propyl]anilino)ethoxy]ethoxy]ethyl]azanium is Cc1cccc(N(CCOCCOCC[N+](C)(C)C)CC(COC(C)C)OCCOCCOCC[N+](C)(C)C)c1.
What is the InChIKey of trimethyl-[2-[2-[2-(3-methyl-N-[3-propan-2-yloxy-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]propyl]anilino)ethoxy]ethoxy]ethyl]azanium?
The InChIKey is CXWOMWPEXDKISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61N3O6/c1-28(2)40-27-31(39-24-23-38-22-21-37-18-15-34(7,8)9)26-32(30-12-10-11-29(3)25-30)13-16-35-19-20-36-17-14-33(4,5)6/h10-12,25,28,31H,13-24,26-27H2,1-9H3/q+2.
What are the key properties of trimethyl-[2-[2-[2-(3-methyl-N-[3-propan-2-yloxy-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]propyl]anilino)ethoxy]ethoxy]ethyl]azanium?
trimethyl-[2-[2-[2-(3-methyl-N-[3-propan-2-yloxy-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]propyl]anilino)ethoxy]ethoxy]ethyl]azanium has a molecular weight of 571.84 g/mol, XLogP of 3.09, 25 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[2-[2-(3-methyl-N-[3-propan-2-yloxy-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]propyl]anilino)ethoxy]ethoxy]ethyl]azanium is sourced from PubChem (CID 140731477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).