14,34-bis[4-(3-hydroxyphenyl)butylcarbamoyl]-25-(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+)

C54H46FeN10O10S2 — CID 20603253

About 14,34-bis[4-(3-hydroxyphenyl)butylcarbamoyl]-25-(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+)

14,34-bis[4-(3-hydroxyphenyl)butylcarbamoyl]-25-(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 20603253) has the molecular formula C54H46FeN10O10S2 and a molecular weight of 1115.00 g/mol. Its IUPAC name is 14,34-bis[4-(3-hydroxyphenyl)butylcarbamoyl]-25-(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: 14,34-bis[4-(3-hydroxyphenyl)butylcarbamoyl]-25-(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: 20603253
• Molecular Formula: C54H46FeN10O10S2
• Molecular Weight: 1115.00 g/mol
• Exact Mass: 1114.22
• IUPAC Name: 14,34-bis[4-(3-hydroxyphenyl)butylcarbamoyl]-25-(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)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc(S(=O)(=O)O)ccc41)-c1c(C(=O)NCCCCc4cccc(O)c4)cccc1-3)c1c2CC(S(O)(O)O)=CC1.[Fe+2]
• InChI: InChI=1S/C54H48N10O10S2.Fe/c65-32-12-5-10-29(24-32)8-1-3-22-55-53(67)31-16-19-36-41(26-31)49-58-45(36)59-50-42-27-34(75(69,70)71)17-20-37(42)46(60-50)57-48-39-14-7-15-40(54(68)56-23-4-2-9-30-11-6-13-33(66)25-30)44(39)52(64-48)63-47-38-21-18-35(76(72,73)74)28-43(38)51(61-47)62-49;/h5-7,10-19,21,24-26,28H,1-4,8-9,20,22-23,27H2,(H10,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74);/q;+2/p-2
• InChIKey: UQIOUOMDRQSSGB-UHFFFAOYSA-L
• XLogP: 8.34
• TPSA: 319.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1115.00
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

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 14,34-bis[4-(3-hydroxyphenyl)butylcarbamoyl]-25-(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 14,34-bis[4-(3-hydroxyphenyl)butylcarbamoyl]-25-(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 20603253) is 14,34-bis[4-(3-hydroxyphenyl)butylcarbamoyl]-25-(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 14,34-bis[4-(3-hydroxyphenyl)butylcarbamoyl]-25-(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 14,34-bis[4-(3-hydroxyphenyl)butylcarbamoyl]-25-(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)c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc(S(=O)(=O)O)ccc41)-c1c(C(=O)NCCCCc4cccc(O)c4)cccc1-3)c1c2CC(S(O)(O)O)=CC1.[Fe+2].

What is the InChIKey of 14,34-bis[4-(3-hydroxyphenyl)butylcarbamoyl]-25-(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 UQIOUOMDRQSSGB-UHFFFAOYSA-L. The full InChI is InChI=1S/C54H48N10O10S2.Fe/c65-32-12-5-10-29(24-32)8-1-3-22-55-53(67)31-16-19-36-41(26-31)49-58-45(36)59-50-42-27-34(75(69,70)71)17-20-37(42)46(60-50)57-48-39-14-7-15-40(54(68)56-23-4-2-9-30-11-6-13-33(66)25-30)44(39)52(64-48)63-47-38-21-18-35(76(72,73)74)28-43(38)51(61-47)62-49;/h5-7,10-19,21,24-26,28H,1-4,8-9,20,22-23,27H2,(H10,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74);/q;+2/p-2.

What are the key properties of 14,34-bis[4-(3-hydroxyphenyl)butylcarbamoyl]-25-(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+)?

14,34-bis[4-(3-hydroxyphenyl)butylcarbamoyl]-25-(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 1115.00 g/mol, XLogP of 8.34, 14 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 14,34-bis[4-(3-hydroxyphenyl)butylcarbamoyl]-25-(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 20603253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).