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

C52H88N2O6S — CID 87405487

IUPACbis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-pentylnonoxy)propyl] sulfate
SMILESCCCCCCCC(CCCCC)COCC(COS(=O)(=O)OCC(COCC(CCCCC)CCCCCCC)N1CCc2ccccc2C1)N1CCc2ccccc2C1
InChIInChI=1S/C52H88N2O6S/c1-5-9-13-15-19-27-45(25-17-11-7-3)39-57-41-51(53-35-33-47-29-21-23-31-49(47)37-53)43-59-61(55,56)60-44-52(54-36-34-48-30-22-24-32-50(48)38-54)42-58-40-46(26-18-12-8-4)28-20-16-14-10-6-2/h21-24,29-32,45-46,51-52H,5-20,25-28,33-44H2,1-4H3
InChIKeyVEMONVGELRWLDI-UHFFFAOYSA-N
MW869.35 g/mol
LogP12.27
Rot. Bonds36

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

bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-pentylnonoxy)propyl] sulfate (PubChem CID 87405487) has the molecular formula C52H88N2O6S and a molecular weight of 869.35 g/mol. Its IUPAC name is bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-pentylnonoxy)propyl] sulfate.

Molecular Properties

Compound Namebis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-pentylnonoxy)propyl] sulfate
PubChem CID87405487
Molecular FormulaC52H88N2O6S
Molecular Weight869.35 g/mol
Exact Mass868.64
IUPAC Namebis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-pentylnonoxy)propyl] sulfate
SMILESCCCCCCCC(CCCCC)COCC(COS(=O)(=O)OCC(COCC(CCCCC)CCCCCCC)N1CCc2ccccc2C1)N1CCc2ccccc2C1
InChIInChI=1S/C52H88N2O6S/c1-5-9-13-15-19-27-45(25-17-11-7-3)39-57-41-51(53-35-33-47-29-21-23-31-49(47)37-53)43-59-61(55,56)60-44-52(54-36-34-48-30-22-24-32-50(48)38-54)42-58-40-46(26-18-12-8-4)28-20-16-14-10-6-2/h21-24,29-32,45-46,51-52H,5-20,25-28,33-44H2,1-4H3
InChIKeyVEMONVGELRWLDI-UHFFFAOYSA-N
XLogP12.27
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.35
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-pentylnonoxy)propyl] sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(2-hexoxyethoxy)ethoxy]propyl] sulfate
CID 87961760
2-(3,4-dihydro-1H-isoquinolin-2-yl)octan-1-amine
CID 43130422
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-ethylhexoxy)propan-2-yl] hydrogen sulfate
CID 86590894
2-(3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-amine
CID 16783013
2-decyloctadecyl benzenesulfonate
CID 174791490
1-(3,4-dihydro-1H-isoquinolin-2-yl)decan-2-yl hydrogen sulfate
CID 87063688
methyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)hexanoate
CID 112688849
[1-(3,4-dihydroisoquinolin-2-ium-2-yl)-3-(2-hexyldecoxy)propan-2-yl] sulfate
CID 172765670
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpentan-1-amine
CID 83042404
15-(2-tetradecyloctadecoxymethyl)hentriacontane
CID 19909391
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
1-dodecan-6-yl-2,3-dihydroindole
CID 139359404

Frequently Asked Questions

What is the IUPAC name of bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-pentylnonoxy)propyl] sulfate?
The IUPAC name of bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-pentylnonoxy)propyl] sulfate (CID 87405487) is bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-pentylnonoxy)propyl] sulfate.
What is the SMILES notation for bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-pentylnonoxy)propyl] sulfate?
The canonical SMILES for bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-pentylnonoxy)propyl] sulfate is CCCCCCCC(CCCCC)COCC(COS(=O)(=O)OCC(COCC(CCCCC)CCCCCCC)N1CCc2ccccc2C1)N1CCc2ccccc2C1.
What is the InChIKey of bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-pentylnonoxy)propyl] sulfate?
The InChIKey is VEMONVGELRWLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H88N2O6S/c1-5-9-13-15-19-27-45(25-17-11-7-3)39-57-41-51(53-35-33-47-29-21-23-31-49(47)37-53)43-59-61(55,56)60-44-52(54-36-34-48-30-22-24-32-50(48)38-54)42-58-40-46(26-18-12-8-4)28-20-16-14-10-6-2/h21-24,29-32,45-46,51-52H,5-20,25-28,33-44H2,1-4H3.
What are the key properties of bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-pentylnonoxy)propyl] sulfate?
bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-pentylnonoxy)propyl] sulfate has a molecular weight of 869.35 g/mol, XLogP of 12.27, 36 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-pentylnonoxy)propyl] sulfate is sourced from PubChem (CID 87405487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).