zinc N-(3-azidopropyl)-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-6-carboxamide

C36H22N12OZn — CID 177280002

About zinc N-(3-azidopropyl)-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-6-carboxamide

zinc N-(3-azidopropyl)-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-6-carboxamide (PubChem CID 177280002) has the molecular formula C36H22N12OZn and a molecular weight of 704.05 g/mol. Its IUPAC name is zinc N-(3-azidopropyl)-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-6-carboxamide.

Molecular Properties

• Compound Name: zinc N-(3-azidopropyl)-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-6-carboxamide
• PubChem CID: 177280002
• Molecular Formula: C36H22N12OZn
• Molecular Weight: 704.05 g/mol
• Exact Mass: 702.13
• IUPAC Name: zinc N-(3-azidopropyl)-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-6-carboxamide
• SMILES: [N-]=[N+]=NCCCNC(=O)c1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4.[Zn+2]
• InChI: InChI=1S/C36H23N12O.Zn/c37-48-39-17-7-16-38-36(49)19-14-15-26-27(18-19)35-46-33-25-13-6-5-12-24(25)31(44-33)42-29-21-9-2-1-8-20(21)28(40-29)41-30-22-10-3-4-11-23(22)32(43-30)45-34(26)47-35;/h1-6,8-15,18H,7,16-17H2,(H2-,38,40,41,42,43,44,45,46,47,49);/q-1;+2/p-1
• InChIKey: MWNQIVKOHZGLLR-UHFFFAOYSA-M
• XLogP: 6.56
• TPSA: 183.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.05
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc N-(3-azidopropyl)-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-6-carboxamide?

The IUPAC name of zinc N-(3-azidopropyl)-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-6-carboxamide (CID 177280002) is zinc N-(3-azidopropyl)-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-6-carboxamide.

What is the SMILES notation for zinc N-(3-azidopropyl)-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-6-carboxamide?

The canonical SMILES for zinc N-(3-azidopropyl)-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-6-carboxamide is [N-]=[N+]=NCCCNC(=O)c1ccc2c3nc4nc(nc5[n-]c(nc6nc(nc([n-]3)c2c1)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4.[Zn+2].

What is the InChIKey of zinc N-(3-azidopropyl)-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-6-carboxamide?

The InChIKey is MWNQIVKOHZGLLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H23N12O.Zn/c37-48-39-17-7-16-38-36(49)19-14-15-26-27(18-19)35-46-33-25-13-6-5-12-24(25)31(44-33)42-29-21-9-2-1-8-20(21)28(40-29)41-30-22-10-3-4-11-23(22)32(43-30)45-34(26)47-35;/h1-6,8-15,18H,7,16-17H2,(H2-,38,40,41,42,43,44,45,46,47,49);/q-1;+2/p-1.

What are the key properties of zinc N-(3-azidopropyl)-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-6-carboxamide?

zinc N-(3-azidopropyl)-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-6-carboxamide has a molecular weight of 704.05 g/mol, XLogP of 6.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for zinc N-(3-azidopropyl)-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-6-carboxamide is sourced from PubChem (CID 177280002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).