7-[2-hexadecyl-2-(hydroxymethyl)octadecyl]-18-tridecan-7-yl-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

C72H106N2O5 — CID 11586179

About 7-[2-hexadecyl-2-(hydroxymethyl)octadecyl]-18-tridecan-7-yl-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-[2-hexadecyl-2-(hydroxymethyl)octadecyl]-18-tridecan-7-yl-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 11586179) has the molecular formula C72H106N2O5 and a molecular weight of 1079.65 g/mol. Its IUPAC name is 7-[2-hexadecyl-2-(hydroxymethyl)octadecyl]-18-tridecan-7-yl-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 Name: 7-[2-hexadecyl-2-(hydroxymethyl)octadecyl]-18-tridecan-7-yl-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: 11586179
• Molecular Formula: C72H106N2O5
• Molecular Weight: 1079.65 g/mol
• Exact Mass: 1078.81
• IUPAC Name: 7-[2-hexadecyl-2-(hydroxymethyl)octadecyl]-18-tridecan-7-yl-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
• SMILES: CCCCCCCCCCCCCCCCC(CO)(CCCCCCCCCCCCCCCC)CN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(C(CCCCCC)CCCCCC)C5=O
• InChI: InChI=1S/C72H106N2O5/c1-5-9-13-17-19-21-23-25-27-29-31-33-35-39-51-72(54-75,52-40-36-34-32-30-28-26-24-22-20-18-14-10-6-2)53-73-68(76)60-47-43-56-58-45-49-62-67-63(50-46-59(65(58)67)57-44-48-61(69(73)77)66(60)64(56)57)71(79)74(70(62)78)55(41-37-15-11-7-3)42-38-16-12-8-4/h43-50,55,75H,5-42,51-54H2,1-4H3
• InChIKey: QQDNSWDDRRNGAR-UHFFFAOYSA-N
• XLogP: 20.96
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 44
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1079.65
LogP ≤ 5	20.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-hexadecyl-2-(hydroxymethyl)octadecyl]-18-tridecan-7-yl-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-[2-hexadecyl-2-(hydroxymethyl)octadecyl]-18-tridecan-7-yl-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 11586179) is 7-[2-hexadecyl-2-(hydroxymethyl)octadecyl]-18-tridecan-7-yl-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-[2-hexadecyl-2-(hydroxymethyl)octadecyl]-18-tridecan-7-yl-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-[2-hexadecyl-2-(hydroxymethyl)octadecyl]-18-tridecan-7-yl-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 CCCCCCCCCCCCCCCCC(CO)(CCCCCCCCCCCCCCCC)CN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(C(CCCCCC)CCCCCC)C5=O.

What is the InChIKey of 7-[2-hexadecyl-2-(hydroxymethyl)octadecyl]-18-tridecan-7-yl-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 QQDNSWDDRRNGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H106N2O5/c1-5-9-13-17-19-21-23-25-27-29-31-33-35-39-51-72(54-75,52-40-36-34-32-30-28-26-24-22-20-18-14-10-6-2)53-73-68(76)60-47-43-56-58-45-49-62-67-63(50-46-59(65(58)67)57-44-48-61(69(73)77)66(60)64(56)57)71(79)74(70(62)78)55(41-37-15-11-7-3)42-38-16-12-8-4/h43-50,55,75H,5-42,51-54H2,1-4H3.

What are the key properties of 7-[2-hexadecyl-2-(hydroxymethyl)octadecyl]-18-tridecan-7-yl-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-[2-hexadecyl-2-(hydroxymethyl)octadecyl]-18-tridecan-7-yl-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 1079.65 g/mol, XLogP of 20.96, 44 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-hexadecyl-2-(hydroxymethyl)octadecyl]-18-tridecan-7-yl-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 11586179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).