iron(2+);16,25,33-tris(hydroxymethyl)-N-[4-(1H-imidazol-5-yl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide

C43H35FeN11O4 — CID 20603230

About iron(2+);16,25,33-tris(hydroxymethyl)-N-[4-(1H-imidazol-5-yl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide

iron(2+);16,25,33-tris(hydroxymethyl)-N-[4-(1H-imidazol-5-yl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide (PubChem CID 20603230) has the molecular formula C43H35FeN11O4 and a molecular weight of 825.67 g/mol. Its IUPAC name is iron(2+);16,25,33-tris(hydroxymethyl)-N-[4-(1H-imidazol-5-yl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide.

Molecular Properties

• Compound Name: iron(2+);16,25,33-tris(hydroxymethyl)-N-[4-(1H-imidazol-5-yl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide
• PubChem CID: 20603230
• Molecular Formula: C43H35FeN11O4
• Molecular Weight: 825.67 g/mol
• Exact Mass: 825.22
• IUPAC Name: iron(2+);16,25,33-tris(hydroxymethyl)-N-[4-(1H-imidazol-5-yl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide
• SMILES: O=C(NCCCCc1cnc[nH]1)c1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(CO)cc41)-c1cc(CO)ccc1-3)c1c2CC=C(CO)C1.[Fe+2]
• InChI: InChI=1S/C43H36N11O4.Fe/c55-18-22-7-10-26-31(14-22)39-48-35(26)47-38-29-5-3-6-30(43(58)45-13-2-1-4-25-17-44-21-46-25)34(29)42(54-38)53-37-28-12-9-24(20-57)16-33(28)41(51-37)52-40-32-15-23(19-56)8-11-27(32)36(49-39)50-40;/h3,5-9,11-12,15-17,21,55-57H,1-2,4,10,13-14,18-20H2,(H3-,44,45,46,47,48,49,50,51,52,53,54,58);/q-1;+2/p-1
• InChIKey: WOWDMQPJTYKJDQ-UHFFFAOYSA-M
• XLogP: 4.45
• TPSA: 224.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.67
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iron(2+);16,25,33-tris(hydroxymethyl)-N-[4-(1H-imidazol-5-yl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide?

The IUPAC name of iron(2+);16,25,33-tris(hydroxymethyl)-N-[4-(1H-imidazol-5-yl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide (CID 20603230) is iron(2+);16,25,33-tris(hydroxymethyl)-N-[4-(1H-imidazol-5-yl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide.

What is the SMILES notation for iron(2+);16,25,33-tris(hydroxymethyl)-N-[4-(1H-imidazol-5-yl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide?

The canonical SMILES for iron(2+);16,25,33-tris(hydroxymethyl)-N-[4-(1H-imidazol-5-yl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide is O=C(NCCCCc1cnc[nH]1)c1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(CO)cc41)-c1cc(CO)ccc1-3)c1c2CC=C(CO)C1.[Fe+2].

What is the InChIKey of iron(2+);16,25,33-tris(hydroxymethyl)-N-[4-(1H-imidazol-5-yl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide?

The InChIKey is WOWDMQPJTYKJDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H36N11O4.Fe/c55-18-22-7-10-26-31(14-22)39-48-35(26)47-38-29-5-3-6-30(43(58)45-13-2-1-4-25-17-44-21-46-25)34(29)42(54-38)53-37-28-12-9-24(20-57)16-33(28)41(51-37)52-40-32-15-23(19-56)8-11-27(32)36(49-39)50-40;/h3,5-9,11-12,15-17,21,55-57H,1-2,4,10,13-14,18-20H2,(H3-,44,45,46,47,48,49,50,51,52,53,54,58);/q-1;+2/p-1.

What are the key properties of iron(2+);16,25,33-tris(hydroxymethyl)-N-[4-(1H-imidazol-5-yl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide?

iron(2+);16,25,33-tris(hydroxymethyl)-N-[4-(1H-imidazol-5-yl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide has a molecular weight of 825.67 g/mol, XLogP of 4.45, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for iron(2+);16,25,33-tris(hydroxymethyl)-N-[4-(1H-imidazol-5-yl)butyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,15,18,20,22(27),23,25,28(38),29,31(36),32,34-octadecaene-5-carboxamide is sourced from PubChem (CID 20603230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).