copper N-octadecyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5-carboxamide

C51H53CuN9O — CID 11308962

About copper N-octadecyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5-carboxamide

copper N-octadecyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5-carboxamide (PubChem CID 11308962) has the molecular formula C51H53CuN9O and a molecular weight of 871.59 g/mol. Its IUPAC name is copper N-octadecyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5-carboxamide.

Molecular Properties

• Compound Name: copper N-octadecyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5-carboxamide
• PubChem CID: 11308962
• Molecular Formula: C51H53CuN9O
• Molecular Weight: 871.59 g/mol
• Exact Mass: 870.37
• IUPAC Name: copper N-octadecyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5-carboxamide
• SMILES: CCCCCCCCCCCCCCCCCCNC(=O)c1cccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c12)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4.[Cu+2]
• InChI: InChI=1S/C51H54N9O.Cu/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-33-52-51(61)41-32-24-31-40-42(41)50-59-48-39-30-22-21-29-38(39)46(57-48)55-44-35-26-18-17-25-34(35)43(53-44)54-45-36-27-19-20-28-37(36)47(56-45)58-49(40)60-50;/h17-22,24-32H,2-16,23,33H2,1H3,(H2-,52,53,54,55,56,57,58,59,60,61);/q-1;+2/p-1
• InChIKey: IZANGWSWROBKKV-UHFFFAOYSA-M
• XLogP: 12.12
• TPSA: 134.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.59
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of copper N-octadecyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5-carboxamide?

The IUPAC name of copper N-octadecyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5-carboxamide (CID 11308962) is copper N-octadecyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5-carboxamide.

What is the SMILES notation for copper N-octadecyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5-carboxamide?

The canonical SMILES for copper N-octadecyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5-carboxamide is CCCCCCCCCCCCCCCCCCNC(=O)c1cccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c12)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4.[Cu+2].

What is the InChIKey of copper N-octadecyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5-carboxamide?

The InChIKey is IZANGWSWROBKKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C51H54N9O.Cu/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-33-52-51(61)41-32-24-31-40-42(41)50-59-48-39-30-22-21-29-38(39)46(57-48)55-44-35-26-18-17-25-34(35)43(53-44)54-45-36-27-19-20-28-37(36)47(56-45)58-49(40)60-50;/h17-22,24-32H,2-16,23,33H2,1H3,(H2-,52,53,54,55,56,57,58,59,60,61);/q-1;+2/p-1.

What are the key properties of copper N-octadecyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5-carboxamide?

copper N-octadecyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5-carboxamide has a molecular weight of 871.59 g/mol, XLogP of 12.12, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for copper N-octadecyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5-carboxamide is sourced from PubChem (CID 11308962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).