trimethyl-[2-[2-[2-(3-methyl-N-[2-phenyl-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]ethyl]anilino)-1-phenylethoxy]ethoxy]ethyl]azanium

C39H61N3O5+2 — CID 140580929

IUPACtrimethyl-[2-[2-[2-(3-methyl-N-[2-phenyl-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]ethyl]anilino)-1-phenylethoxy]ethoxy]ethyl]azanium
SMILESCc1cccc(N(CC(OCCOCCOCC[N+](C)(C)C)c2ccccc2)CC(OCCOCC[N+](C)(C)C)c2ccccc2)c1
InChIInChI=1S/C39H61N3O5/c1-34-15-14-20-37(31-34)40(32-38(35-16-10-8-11-17-35)46-29-27-44-24-22-42(5,6)7)33-39(36-18-12-9-13-19-36)47-30-28-45-26-25-43-23-21-41(2,3)4/h8-20,31,38-39H,21-30,32-33H2,1-7H3/q+2
InChIKeyXWKRXAJSCYNALY-UHFFFAOYSA-N
MW651.93 g/mol
LogP5.78
Rot. Bonds24

About trimethyl-[2-[2-[2-(3-methyl-N-[2-phenyl-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]ethyl]anilino)-1-phenylethoxy]ethoxy]ethyl]azanium

trimethyl-[2-[2-[2-(3-methyl-N-[2-phenyl-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]ethyl]anilino)-1-phenylethoxy]ethoxy]ethyl]azanium (PubChem CID 140580929) has the molecular formula C39H61N3O5+2 and a molecular weight of 651.93 g/mol. Its IUPAC name is trimethyl-[2-[2-[2-(3-methyl-N-[2-phenyl-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]ethyl]anilino)-1-phenylethoxy]ethoxy]ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[2-[2-(3-methyl-N-[2-phenyl-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]ethyl]anilino)-1-phenylethoxy]ethoxy]ethyl]azanium
PubChem CID140580929
Molecular FormulaC39H61N3O5+2
Molecular Weight651.93 g/mol
Exact Mass651.46
IUPAC Nametrimethyl-[2-[2-[2-(3-methyl-N-[2-phenyl-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]ethyl]anilino)-1-phenylethoxy]ethoxy]ethyl]azanium
SMILESCc1cccc(N(CC(OCCOCCOCC[N+](C)(C)C)c2ccccc2)CC(OCCOCC[N+](C)(C)C)c2ccccc2)c1
InChIInChI=1S/C39H61N3O5/c1-34-15-14-20-37(31-34)40(32-38(35-16-10-8-11-17-35)46-29-27-44-24-22-42(5,6)7)33-39(36-18-12-9-13-19-36)47-30-28-45-26-25-43-23-21-41(2,3)4/h8-20,31,38-39H,21-30,32-33H2,1-7H3/q+2
InChIKeyXWKRXAJSCYNALY-UHFFFAOYSA-N
XLogP5.78
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.93
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[3-propan-2-yloxy-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]propyl]anilino)ethoxy]ethoxy]ethyl]azanium
CID 140731477
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
1-[2-bromo-1-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methylbenzene
CID 113427330
trimethyl-[2-[(S)-(4-methylphenyl)-phenylmethoxy]ethyl]azanium
CID 786818
N-(3-bromo-2-phenylpropyl)-N-ethyl-3-methylaniline
CID 65016452
N-benzhydryl-3-methyl-N-(3-methylphenyl)aniline
CID 154167972
2-benzhydryloxyethyl(trimethyl)azanium
CID 26536
3-(N-ethyl-3-methylanilino)-2-methyl-1-phenylpropan-1-ol
CID 62619514
3-methyl-N,N-bis[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]aniline
CID 21043196
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-[2-phenyl-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]ethyl]anilino)-1-phenylethoxy]ethoxy]ethyl]azanium?
The IUPAC name of 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) is trimethyl-[2-[2-[2-(3-methyl-N-[2-phenyl-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]ethyl]anilino)-1-phenylethoxy]ethoxy]ethyl]azanium.
What is the SMILES notation for trimethyl-[2-[2-[2-(3-methyl-N-[2-phenyl-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]ethyl]anilino)-1-phenylethoxy]ethoxy]ethyl]azanium?
The canonical SMILES for trimethyl-[2-[2-[2-(3-methyl-N-[2-phenyl-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]ethyl]anilino)-1-phenylethoxy]ethoxy]ethyl]azanium is Cc1cccc(N(CC(OCCOCCOCC[N+](C)(C)C)c2ccccc2)CC(OCCOCC[N+](C)(C)C)c2ccccc2)c1.
What is the InChIKey of trimethyl-[2-[2-[2-(3-methyl-N-[2-phenyl-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]ethyl]anilino)-1-phenylethoxy]ethoxy]ethyl]azanium?
The InChIKey is XWKRXAJSCYNALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H61N3O5/c1-34-15-14-20-37(31-34)40(32-38(35-16-10-8-11-17-35)46-29-27-44-24-22-42(5,6)7)33-39(36-18-12-9-13-19-36)47-30-28-45-26-25-43-23-21-41(2,3)4/h8-20,31,38-39H,21-30,32-33H2,1-7H3/q+2.
What are the key properties of trimethyl-[2-[2-[2-(3-methyl-N-[2-phenyl-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]ethyl]anilino)-1-phenylethoxy]ethoxy]ethyl]azanium?
trimethyl-[2-[2-[2-(3-methyl-N-[2-phenyl-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]ethyl]anilino)-1-phenylethoxy]ethoxy]ethyl]azanium has a molecular weight of 651.93 g/mol, XLogP of 5.78, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[2-[2-(3-methyl-N-[2-phenyl-2-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethoxy]ethyl]anilino)-1-phenylethoxy]ethoxy]ethyl]azanium is sourced from PubChem (CID 140580929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).