4-[20-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-10,11-dioctylicosyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C54H88N2O4 — CID 90955559

IUPAC4-[20-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-10,11-dioctylicosyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCCCCCCCCC(CCCCCCCCCn1c(O)c2c(c1O)C1C=CC2C1)C(CCCCCCCC)CCCCCCCCCn1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C54H88N2O4/c1-3-5-7-9-17-23-29-41(31-25-19-13-11-15-21-27-37-55-51(57)47-43-33-34-44(39-43)48(47)52(55)58)42(30-24-18-10-8-6-4-2)32-26-20-14-12-16-22-28-38-56-53(59)49-45-35-36-46(40-45)50(49)54(56)60/h33-36,41-46,57-60H,3-32,37-40H2,1-2H3
InChIKeyDYUCBQGJSQAWSI-UHFFFAOYSA-N
MW829.31 g/mol
LogP16.07
Rot. Bonds35

About 4-[20-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-10,11-dioctylicosyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

4-[20-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-10,11-dioctylicosyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 90955559) has the molecular formula C54H88N2O4 and a molecular weight of 829.31 g/mol. Its IUPAC name is 4-[20-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-10,11-dioctylicosyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name4-[20-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-10,11-dioctylicosyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID90955559
Molecular FormulaC54H88N2O4
Molecular Weight829.31 g/mol
Exact Mass828.67
IUPAC Name4-[20-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-10,11-dioctylicosyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCCCCCCCCC(CCCCCCCCCn1c(O)c2c(c1O)C1C=CC2C1)C(CCCCCCCC)CCCCCCCCCn1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C54H88N2O4/c1-3-5-7-9-17-23-29-41(31-25-19-13-11-15-21-27-37-55-51(57)47-43-33-34-44(39-43)48(47)52(55)58)42(30-24-18-10-8-6-4-2)32-26-20-14-12-16-22-28-38-56-53(59)49-45-35-36-46(40-45)50(49)54(56)60/h33-36,41-46,57-60H,3-32,37-40H2,1-2H3
InChIKeyDYUCBQGJSQAWSI-UHFFFAOYSA-N
XLogP16.07
TPSA90.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.31
LogP ≤ 516.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[20-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-10,11-dioctylicosyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[20-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-10,11-dioctylicosyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of 4-[20-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-10,11-dioctylicosyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 90955559) is 4-[20-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-10,11-dioctylicosyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for 4-[20-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-10,11-dioctylicosyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for 4-[20-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-10,11-dioctylicosyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is CCCCCCCCC(CCCCCCCCCn1c(O)c2c(c1O)C1C=CC2C1)C(CCCCCCCC)CCCCCCCCCn1c(O)c2c(c1O)C1C=CC2C1.
What is the InChIKey of 4-[20-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-10,11-dioctylicosyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is DYUCBQGJSQAWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H88N2O4/c1-3-5-7-9-17-23-29-41(31-25-19-13-11-15-21-27-37-55-51(57)47-43-33-34-44(39-43)48(47)52(55)58)42(30-24-18-10-8-6-4-2)32-26-20-14-12-16-22-28-38-56-53(59)49-45-35-36-46(40-45)50(49)54(56)60/h33-36,41-46,57-60H,3-32,37-40H2,1-2H3.
What are the key properties of 4-[20-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-10,11-dioctylicosyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
4-[20-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-10,11-dioctylicosyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 829.31 g/mol, XLogP of 16.07, 35 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[20-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-10,11-dioctylicosyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 90955559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).