tris(2-hydroxyethyl)-[2-[2-[2-methoxy-5-methyl-N-[2-[2-[2-[tris(2-hydroxyethyl)azaniumyl]ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl]azanium

C30H59N3O10+2 — CID 140580932

IUPACtris(2-hydroxyethyl)-[2-[2-[2-methoxy-5-methyl-N-[2-[2-[2-[tris(2-hydroxyethyl)azaniumyl]ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl]azanium
SMILESCOc1ccc(C)cc1N(CCOCCOCC[N+](CCO)(CCO)CCO)CCOCC[N+](CCO)(CCO)CCO
InChIInChI=1S/C30H59N3O10/c1-28-3-4-30(40-2)29(27-28)31(5-21-41-23-13-32(7-15-34,8-16-35)9-17-36)6-22-42-25-26-43-24-14-33(10-18-37,11-19-38)12-20-39/h3-4,27,34-39H,5-26H2,1-2H3/q+2
InChIKeyCWQAHMTYOSNIFI-UHFFFAOYSA-N
MW621.81 g/mol
LogP-1.55
Rot. Bonds29

About tris(2-hydroxyethyl)-[2-[2-[2-methoxy-5-methyl-N-[2-[2-[2-[tris(2-hydroxyethyl)azaniumyl]ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl]azanium

tris(2-hydroxyethyl)-[2-[2-[2-methoxy-5-methyl-N-[2-[2-[2-[tris(2-hydroxyethyl)azaniumyl]ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl]azanium (PubChem CID 140580932) has the molecular formula C30H59N3O10+2 and a molecular weight of 621.81 g/mol. Its IUPAC name is tris(2-hydroxyethyl)-[2-[2-[2-methoxy-5-methyl-N-[2-[2-[2-[tris(2-hydroxyethyl)azaniumyl]ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl]azanium.

Molecular Properties

Compound Nametris(2-hydroxyethyl)-[2-[2-[2-methoxy-5-methyl-N-[2-[2-[2-[tris(2-hydroxyethyl)azaniumyl]ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl]azanium
PubChem CID140580932
Molecular FormulaC30H59N3O10+2
Molecular Weight621.81 g/mol
Exact Mass621.42
IUPAC Nametris(2-hydroxyethyl)-[2-[2-[2-methoxy-5-methyl-N-[2-[2-[2-[tris(2-hydroxyethyl)azaniumyl]ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl]azanium
SMILESCOc1ccc(C)cc1N(CCOCCOCC[N+](CCO)(CCO)CCO)CCOCC[N+](CCO)(CCO)CCO
InChIInChI=1S/C30H59N3O10/c1-28-3-4-30(40-2)29(27-28)31(5-21-41-23-13-32(7-15-34,8-16-35)9-17-36)6-22-42-25-26-43-24-14-33(10-18-37,11-19-38)12-20-39/h3-4,27,34-39H,5-26H2,1-2H3/q+2
InChIKeyCWQAHMTYOSNIFI-UHFFFAOYSA-N
XLogP-1.55
TPSA161.54 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500621.81
LogP ≤ 5-1.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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

2-[2-[N-[2-(2-hydroxyethoxy)ethyl]-2-methoxy-5-methylanilino]ethoxy]ethanol;2-methoxy-5-methylaniline
CID 161365967
2-[2-[2,5-dimethyl-N-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-triethylazanium;methane
CID 158816775
2-[N-(2-acetyloxyethyl)-2-methoxy-5-methylanilino]ethyl acetate
CID 57325233
2-[N-(2-hydroxyethyl)-2-methoxy-4-methylanilino]ethanol
CID 163824438
3-[N-(2-cyanoethyl)-2-methoxy-5-methylanilino]propanenitrile
CID 21455630
2-[N-(hydroxymethyl)-2-methoxy-5-methylanilino]acetaldehyde
CID 142942704
2-[N-(carboxymethyl)-2-methoxy-5-methylanilino]acetic acid
CID 94690899
2-(2-methoxy-N,5-dimethylanilino)-2-methylpropan-1-ol
CID 115133221
3-[[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-2-methoxy-5-methyl-N-[2-[2-[2-[tris(2-hydroxyethyl)azaniumyl]ethoxy]ethoxy]ethyl]anilino]methoxy]propyl-tris(2-hydroxyethyl)azanium
CID 140765353
2-[2-[4-[[(3,5-dicyano-4-methylthiophen-2-yl)amino]-methylamino]-N-[2-[2-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]ethoxy]ethyl]-2-methoxy-5-methylanilino]ethoxy]ethyl-(2-hydroxyethyl)-dimethylazanium
CID 123866219
2-[N-(2-hydroxyethyl)-2-methoxy-5-nitroanilino]ethanol
CID 4640416
2-[bis(2-ethoxyethyl)amino]-4-methylbenzoic acid
CID 82939762

Frequently Asked Questions

What is the IUPAC name of tris(2-hydroxyethyl)-[2-[2-[2-methoxy-5-methyl-N-[2-[2-[2-[tris(2-hydroxyethyl)azaniumyl]ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl]azanium?
The IUPAC name of 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) is tris(2-hydroxyethyl)-[2-[2-[2-methoxy-5-methyl-N-[2-[2-[2-[tris(2-hydroxyethyl)azaniumyl]ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl]azanium.
What is the SMILES notation for tris(2-hydroxyethyl)-[2-[2-[2-methoxy-5-methyl-N-[2-[2-[2-[tris(2-hydroxyethyl)azaniumyl]ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl]azanium?
The canonical SMILES for tris(2-hydroxyethyl)-[2-[2-[2-methoxy-5-methyl-N-[2-[2-[2-[tris(2-hydroxyethyl)azaniumyl]ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl]azanium is COc1ccc(C)cc1N(CCOCCOCC[N+](CCO)(CCO)CCO)CCOCC[N+](CCO)(CCO)CCO.
What is the InChIKey of tris(2-hydroxyethyl)-[2-[2-[2-methoxy-5-methyl-N-[2-[2-[2-[tris(2-hydroxyethyl)azaniumyl]ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl]azanium?
The InChIKey is CWQAHMTYOSNIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59N3O10/c1-28-3-4-30(40-2)29(27-28)31(5-21-41-23-13-32(7-15-34,8-16-35)9-17-36)6-22-42-25-26-43-24-14-33(10-18-37,11-19-38)12-20-39/h3-4,27,34-39H,5-26H2,1-2H3/q+2.
What are the key properties of tris(2-hydroxyethyl)-[2-[2-[2-methoxy-5-methyl-N-[2-[2-[2-[tris(2-hydroxyethyl)azaniumyl]ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl]azanium?
tris(2-hydroxyethyl)-[2-[2-[2-methoxy-5-methyl-N-[2-[2-[2-[tris(2-hydroxyethyl)azaniumyl]ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl]azanium has a molecular weight of 621.81 g/mol, XLogP of -1.55, 29 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-hydroxyethyl)-[2-[2-[2-methoxy-5-methyl-N-[2-[2-[2-[tris(2-hydroxyethyl)azaniumyl]ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl]azanium is sourced from PubChem (CID 140580932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).