14-[4-(3-hydroxyphenyl)butylcarbamoyl]-25,34-bis(trihydroxy-λ4-sulfanyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid;iron(2+)

C43H35FeN9O11S3 — CID 20603259

About 14-[4-(3-hydroxyphenyl)butylcarbamoyl]-25,34-bis(trihydroxy-λ4-sulfanyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid;iron(2+)

14-[4-(3-hydroxyphenyl)butylcarbamoyl]-25,34-bis(trihydroxy-λ4-sulfanyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid;iron(2+) (PubChem CID 20603259) has the molecular formula C43H35FeN9O11S3 and a molecular weight of 1005.85 g/mol. Its IUPAC name is 14-[4-(3-hydroxyphenyl)butylcarbamoyl]-25,34-bis(trihydroxy-λ4-sulfanyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid;iron(2+).

Molecular Properties

• Compound Name: 14-[4-(3-hydroxyphenyl)butylcarbamoyl]-25,34-bis(trihydroxy-λ4-sulfanyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid;iron(2+)
• PubChem CID: 20603259
• Molecular Formula: C43H35FeN9O11S3
• Molecular Weight: 1005.85 g/mol
• Exact Mass: 1005.10
• IUPAC Name: 14-[4-(3-hydroxyphenyl)butylcarbamoyl]-25,34-bis(trihydroxy-λ4-sulfanyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid;iron(2+)
• SMILES: O=C(NCCCCc1cccc(O)c1)c1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(S(=O)(=O)O)cc41)-c1cc(S(O)(O)O)ccc1-3)c1c2CC=C(S(O)(O)O)C1.[Fe+2]
• InChI: InChI=1S/C43H36N9O11S3.Fe/c53-22-7-3-6-21(17-22)5-1-2-16-44-43(54)30-9-4-8-29-34(30)42-51-37-28-15-12-25(66(61,62)63)20-33(28)41(49-37)50-40-32-19-24(65(58,59)60)11-14-27(32)36(48-40)47-39-31-18-23(64(55,56)57)10-13-26(31)35(46-39)45-38(29)52-42;/h3-4,6-12,14-15,17,19-20H,1-2,5,13,16,18H2,(H10-,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q-1;+2/p-1
• InChIKey: UDOFUXZYRCYQOR-UHFFFAOYSA-M
• XLogP: 7.47
• TPSA: 330.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1005.85
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[4-(3-hydroxyphenyl)butylcarbamoyl]-25,34-bis(trihydroxy-λ4-sulfanyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid;iron(2+)?

The IUPAC name of 14-[4-(3-hydroxyphenyl)butylcarbamoyl]-25,34-bis(trihydroxy-λ4-sulfanyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid;iron(2+) (CID 20603259) is 14-[4-(3-hydroxyphenyl)butylcarbamoyl]-25,34-bis(trihydroxy-λ4-sulfanyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid;iron(2+).

What is the SMILES notation for 14-[4-(3-hydroxyphenyl)butylcarbamoyl]-25,34-bis(trihydroxy-λ4-sulfanyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid;iron(2+)?

The canonical SMILES for 14-[4-(3-hydroxyphenyl)butylcarbamoyl]-25,34-bis(trihydroxy-λ4-sulfanyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid;iron(2+) is O=C(NCCCCc1cccc(O)c1)c1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(S(=O)(=O)O)cc41)-c1cc(S(O)(O)O)ccc1-3)c1c2CC=C(S(O)(O)O)C1.[Fe+2].

What is the InChIKey of 14-[4-(3-hydroxyphenyl)butylcarbamoyl]-25,34-bis(trihydroxy-λ4-sulfanyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid;iron(2+)?

The InChIKey is UDOFUXZYRCYQOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H36N9O11S3.Fe/c53-22-7-3-6-21(17-22)5-1-2-16-44-43(54)30-9-4-8-29-34(30)42-51-37-28-15-12-25(66(61,62)63)20-33(28)41(49-37)50-40-32-19-24(65(58,59)60)11-14-27(32)36(48-40)47-39-31-18-23(64(55,56)57)10-13-26(31)35(46-39)45-38(29)52-42;/h3-4,6-12,14-15,17,19-20H,1-2,5,13,16,18H2,(H10-,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q-1;+2/p-1.

What are the key properties of 14-[4-(3-hydroxyphenyl)butylcarbamoyl]-25,34-bis(trihydroxy-λ4-sulfanyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid;iron(2+)?

14-[4-(3-hydroxyphenyl)butylcarbamoyl]-25,34-bis(trihydroxy-λ4-sulfanyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid;iron(2+) has a molecular weight of 1005.85 g/mol, XLogP of 7.47, 9 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-(3-hydroxyphenyl)butylcarbamoyl]-25,34-bis(trihydroxy-λ4-sulfanyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid;iron(2+) is sourced from PubChem (CID 20603259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).