5,8,14,17,23,26,32,35-octakis(2-methoxyethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

C56H104N8O16 — CID 54004346

IUPAC5,8,14,17,23,26,32,35-octakis(2-methoxyethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESCOCCOC1CCC(OCCOC)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(OCCOC)CCC(OCCOC)C63)C3C(OCCOC)CCC(OCCOC)C53)C3C(OCCOC)CCC(OCCOC)C43)C12
InChIInChI=1S/C56H104N8O16/c1-65-17-25-73-33-9-10-34(74-26-18-66-2)42-41(33)49-57-50(42)62-52-45-37(77-29-21-69-5)13-14-38(78-30-22-70-6)46(45)54(59-52)64-56-48-40(80-32-24-72-8)16-15-39(79-31-23-71-7)47(48)55(60-56)63-53-44-36(76-28-20-68-4)12-11-35(75-27-19-67-3)43(44)51(58-53)61-49/h33-64H,9-32H2,1-8H3
InChIKeyLQKYHZUOLPGMBG-UHFFFAOYSA-N
MW1145.49 g/mol
LogP-0.26
Rot. Bonds32

About 5,8,14,17,23,26,32,35-octakis(2-methoxyethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

5,8,14,17,23,26,32,35-octakis(2-methoxyethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (PubChem CID 54004346) has the molecular formula C56H104N8O16 and a molecular weight of 1145.49 g/mol. Its IUPAC name is 5,8,14,17,23,26,32,35-octakis(2-methoxyethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.

Molecular Properties

Compound Name5,8,14,17,23,26,32,35-octakis(2-methoxyethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
PubChem CID54004346
Molecular FormulaC56H104N8O16
Molecular Weight1145.49 g/mol
Exact Mass1144.76
IUPAC Name5,8,14,17,23,26,32,35-octakis(2-methoxyethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESCOCCOC1CCC(OCCOC)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(OCCOC)CCC(OCCOC)C63)C3C(OCCOC)CCC(OCCOC)C53)C3C(OCCOC)CCC(OCCOC)C43)C12
InChIInChI=1S/C56H104N8O16/c1-65-17-25-73-33-9-10-34(74-26-18-66-2)42-41(33)49-57-50(42)62-52-45-37(77-29-21-69-5)13-14-38(78-30-22-70-6)46(45)54(59-52)64-56-48-40(80-32-24-72-8)16-15-39(79-31-23-71-7)47(48)55(60-56)63-53-44-36(76-28-20-68-4)12-11-35(75-27-19-67-3)43(44)51(58-53)61-49/h33-64H,9-32H2,1-8H3
InChIKeyLQKYHZUOLPGMBG-UHFFFAOYSA-N
XLogP-0.26
TPSA243.92 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds32
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001145.49
LogP ≤ 5-0.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 5,8,14,17,23,26,32,35-octakis(2-methoxyethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,8,14,17,23,26,32,35-octakis(2-methoxyethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The IUPAC name of 5,8,14,17,23,26,32,35-octakis(2-methoxyethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (CID 54004346) is 5,8,14,17,23,26,32,35-octakis(2-methoxyethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.
What is the SMILES notation for 5,8,14,17,23,26,32,35-octakis(2-methoxyethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The canonical SMILES for 5,8,14,17,23,26,32,35-octakis(2-methoxyethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is COCCOC1CCC(OCCOC)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(OCCOC)CCC(OCCOC)C63)C3C(OCCOC)CCC(OCCOC)C53)C3C(OCCOC)CCC(OCCOC)C43)C12.
What is the InChIKey of 5,8,14,17,23,26,32,35-octakis(2-methoxyethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The InChIKey is LQKYHZUOLPGMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H104N8O16/c1-65-17-25-73-33-9-10-34(74-26-18-66-2)42-41(33)49-57-50(42)62-52-45-37(77-29-21-69-5)13-14-38(78-30-22-70-6)46(45)54(59-52)64-56-48-40(80-32-24-72-8)16-15-39(79-31-23-71-7)47(48)55(60-56)63-53-44-36(76-28-20-68-4)12-11-35(75-27-19-67-3)43(44)51(58-53)61-49/h33-64H,9-32H2,1-8H3.
What are the key properties of 5,8,14,17,23,26,32,35-octakis(2-methoxyethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
5,8,14,17,23,26,32,35-octakis(2-methoxyethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane has a molecular weight of 1145.49 g/mol, XLogP of -0.26, 32 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,14,17,23,26,32,35-octakis(2-methoxyethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is sourced from PubChem (CID 54004346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).