bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(2-hexoxyethoxy)ethoxy]propyl] sulfate

C44H72N2O10S — CID 87961760

IUPACbis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(2-hexoxyethoxy)ethoxy]propyl] sulfate
SMILESCCCCCCOCCOCCOCC(COS(=O)(=O)OCC(COCCOCCOCCCCCC)N1CCc2ccccc2C1)N1CCc2ccccc2C1
InChIInChI=1S/C44H72N2O10S/c1-3-5-7-13-23-49-25-27-51-29-31-53-35-43(45-21-19-39-15-9-11-17-41(39)33-45)37-55-57(47,48)56-38-44(46-22-20-40-16-10-12-18-42(40)34-46)36-54-32-30-52-28-26-50-24-14-8-6-4-2/h9-12,15-18,43-44H,3-8,13-14,19-38H2,1-2H3
InChIKeyUIPSPJADBRSTBV-UHFFFAOYSA-N
MW821.13 g/mol
LogP6.38
Rot. Bonds34

About bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(2-hexoxyethoxy)ethoxy]propyl] sulfate

bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(2-hexoxyethoxy)ethoxy]propyl] sulfate (PubChem CID 87961760) has the molecular formula C44H72N2O10S and a molecular weight of 821.13 g/mol. Its IUPAC name is bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(2-hexoxyethoxy)ethoxy]propyl] sulfate.

Molecular Properties

Compound Namebis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(2-hexoxyethoxy)ethoxy]propyl] sulfate
PubChem CID87961760
Molecular FormulaC44H72N2O10S
Molecular Weight821.13 g/mol
Exact Mass820.49
IUPAC Namebis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(2-hexoxyethoxy)ethoxy]propyl] sulfate
SMILESCCCCCCOCCOCCOCC(COS(=O)(=O)OCC(COCCOCCOCCCCCC)N1CCc2ccccc2C1)N1CCc2ccccc2C1
InChIInChI=1S/C44H72N2O10S/c1-3-5-7-13-23-49-25-27-51-29-31-53-35-43(45-21-19-39-15-9-11-17-41(39)33-45)37-55-57(47,48)56-38-44(46-22-20-40-16-10-12-18-42(40)34-46)36-54-32-30-52-28-26-50-24-14-8-6-4-2/h9-12,15-18,43-44H,3-8,13-14,19-38H2,1-2H3
InChIKeyUIPSPJADBRSTBV-UHFFFAOYSA-N
XLogP6.38
TPSA114.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.13
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(2-hexoxyethoxy)ethoxy]propyl] sulfate with MolForge

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Related Compounds

bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-pentylnonoxy)propyl] sulfate
CID 87405487
2-(2-decoxyethyl)-3,4-dihydro-1H-isoquinoline
CID 133083999
2-(3,4-dihydro-1H-isoquinolin-2-yl)octan-1-amine
CID 43130422
2-[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]-3H-isoindol-1-one
CID 163260144
2-(1-hydroxy-3-octadecoxypropan-2-yl)-3H-isoindol-1-one
CID 167021975
2-(3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-amine
CID 16783013
[(2R)-3-octadecoxy-2-(3-oxo-1H-isoindol-2-yl)propyl] dihydrogen phosphate
CID 175428172
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
methyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)hexanoate
CID 112688849
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpentan-1-amine
CID 83042404
1-(3,4-dihydro-1H-isoquinolin-2-yl)decan-2-yl hydrogen sulfate
CID 87063688
bis(3-hexoxypropyl) sulfate
CID 139845289

Frequently Asked Questions

What is the IUPAC name of bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(2-hexoxyethoxy)ethoxy]propyl] sulfate?
The IUPAC name of bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(2-hexoxyethoxy)ethoxy]propyl] sulfate (CID 87961760) is bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(2-hexoxyethoxy)ethoxy]propyl] sulfate.
What is the SMILES notation for bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(2-hexoxyethoxy)ethoxy]propyl] sulfate?
The canonical SMILES for bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(2-hexoxyethoxy)ethoxy]propyl] sulfate is CCCCCCOCCOCCOCC(COS(=O)(=O)OCC(COCCOCCOCCCCCC)N1CCc2ccccc2C1)N1CCc2ccccc2C1.
What is the InChIKey of bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(2-hexoxyethoxy)ethoxy]propyl] sulfate?
The InChIKey is UIPSPJADBRSTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H72N2O10S/c1-3-5-7-13-23-49-25-27-51-29-31-53-35-43(45-21-19-39-15-9-11-17-41(39)33-45)37-55-57(47,48)56-38-44(46-22-20-40-16-10-12-18-42(40)34-46)36-54-32-30-52-28-26-50-24-14-8-6-4-2/h9-12,15-18,43-44H,3-8,13-14,19-38H2,1-2H3.
What are the key properties of bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(2-hexoxyethoxy)ethoxy]propyl] sulfate?
bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(2-hexoxyethoxy)ethoxy]propyl] sulfate has a molecular weight of 821.13 g/mol, XLogP of 6.38, 34 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(2-hexoxyethoxy)ethoxy]propyl] sulfate is sourced from PubChem (CID 87961760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).