7,18-bis[5-[2-(2-methoxyethoxy)ethoxy]-4-[2-(2-methoxyethoxy)ethoxymethyl]pentoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

C56H74N2O18 — CID 102095154

IUPAC7,18-bis[5-[2-(2-methoxyethoxy)ethoxy]-4-[2-(2-methoxyethoxy)ethoxymethyl]pentoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESCOCCOCCOCC(CCCON1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(OCCCC(COCCOCCOC)COCCOCCOC)C5=O)COCCOCCOC
InChIInChI=1S/C56H74N2O18/c1-63-19-23-67-27-31-71-35-39(36-72-32-28-68-24-20-64-2)7-5-17-75-57-53(59)45-13-9-41-43-11-15-47-52-48(16-12-44(50(43)52)42-10-14-46(54(57)60)51(45)49(41)42)56(62)58(55(47)61)76-18-6-8-40(37-73-33-29-69-25-21-65-3)38-74-34-30-70-26-22-66-4/h9-16,39-40H,5-8,17-38H2,1-4H3
InChIKeyNHHWGLISUFWHIP-UHFFFAOYSA-N
MW1063.20 g/mol
LogP6.30
Rot. Bonds42

About 7,18-bis[5-[2-(2-methoxyethoxy)ethoxy]-4-[2-(2-methoxyethoxy)ethoxymethyl]pentoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

7,18-bis[5-[2-(2-methoxyethoxy)ethoxy]-4-[2-(2-methoxyethoxy)ethoxymethyl]pentoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (PubChem CID 102095154) has the molecular formula C56H74N2O18 and a molecular weight of 1063.20 g/mol. Its IUPAC name is 7,18-bis[5-[2-(2-methoxyethoxy)ethoxy]-4-[2-(2-methoxyethoxy)ethoxymethyl]pentoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name7,18-bis[5-[2-(2-methoxyethoxy)ethoxy]-4-[2-(2-methoxyethoxy)ethoxymethyl]pentoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
PubChem CID102095154
Molecular FormulaC56H74N2O18
Molecular Weight1063.20 g/mol
Exact Mass1062.49
IUPAC Name7,18-bis[5-[2-(2-methoxyethoxy)ethoxy]-4-[2-(2-methoxyethoxy)ethoxymethyl]pentoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESCOCCOCCOCC(CCCON1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(OCCCC(COCCOCCOC)COCCOCCOC)C5=O)COCCOCCOC
InChIInChI=1S/C56H74N2O18/c1-63-19-23-67-27-31-71-35-39(36-72-32-28-68-24-20-64-2)7-5-17-75-57-53(59)45-13-9-41-43-11-15-47-52-48(16-12-44(50(43)52)42-10-14-46(54(57)60)51(45)49(41)42)56(62)58(55(47)61)76-18-6-8-40(37-73-33-29-69-25-21-65-3)38-74-34-30-70-26-22-66-4/h9-16,39-40H,5-8,17-38H2,1-4H3
InChIKeyNHHWGLISUFWHIP-UHFFFAOYSA-N
XLogP6.30
TPSA203.98 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds42
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.20
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,18-bis[5-[2-(2-methoxyethoxy)ethoxy]-4-[2-(2-methoxyethoxy)ethoxymethyl]pentoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,18-bis[5-[2-(2-methoxyethoxy)ethoxy]-4-[2-(2-methoxyethoxy)ethoxymethyl]pentoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 7,18-bis[5-[2-(2-methoxyethoxy)ethoxy]-4-[2-(2-methoxyethoxy)ethoxymethyl]pentoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (CID 102095154) is 7,18-bis[5-[2-(2-methoxyethoxy)ethoxy]-4-[2-(2-methoxyethoxy)ethoxymethyl]pentoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 7,18-bis[5-[2-(2-methoxyethoxy)ethoxy]-4-[2-(2-methoxyethoxy)ethoxymethyl]pentoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 7,18-bis[5-[2-(2-methoxyethoxy)ethoxy]-4-[2-(2-methoxyethoxy)ethoxymethyl]pentoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is COCCOCCOCC(CCCON1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(OCCCC(COCCOCCOC)COCCOCCOC)C5=O)COCCOCCOC.
What is the InChIKey of 7,18-bis[5-[2-(2-methoxyethoxy)ethoxy]-4-[2-(2-methoxyethoxy)ethoxymethyl]pentoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The InChIKey is NHHWGLISUFWHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H74N2O18/c1-63-19-23-67-27-31-71-35-39(36-72-32-28-68-24-20-64-2)7-5-17-75-57-53(59)45-13-9-41-43-11-15-47-52-48(16-12-44(50(43)52)42-10-14-46(54(57)60)51(45)49(41)42)56(62)58(55(47)61)76-18-6-8-40(37-73-33-29-69-25-21-65-3)38-74-34-30-70-26-22-66-4/h9-16,39-40H,5-8,17-38H2,1-4H3.
What are the key properties of 7,18-bis[5-[2-(2-methoxyethoxy)ethoxy]-4-[2-(2-methoxyethoxy)ethoxymethyl]pentoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
7,18-bis[5-[2-(2-methoxyethoxy)ethoxy]-4-[2-(2-methoxyethoxy)ethoxymethyl]pentoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone has a molecular weight of 1063.20 g/mol, XLogP of 6.30, 42 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis[5-[2-(2-methoxyethoxy)ethoxy]-4-[2-(2-methoxyethoxy)ethoxymethyl]pentoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 102095154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).