copper 14-[4-(2-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

C43H35CuN9O11S3 — CID 59111670

About copper 14-[4-(2-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

copper 14-[4-(2-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 (PubChem CID 59111670) has the molecular formula C43H35CuN9O11S3 and a molecular weight of 1013.55 g/mol. Its IUPAC name is copper 14-[4-(2-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.

Molecular Properties

• Compound Name: copper 14-[4-(2-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
• PubChem CID: 59111670
• Molecular Formula: C43H35CuN9O11S3
• Molecular Weight: 1013.55 g/mol
• Exact Mass: 1012.09
• IUPAC Name: copper 14-[4-(2-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
• SMILES: O=C(NCCCCc1ccccc1O)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.[Cu+2]
• InChI: InChI=1S/C43H36N9O11S3.Cu/c53-33-10-2-1-6-21(33)7-3-4-17-44-43(54)29-9-5-8-28-34(29)42-51-37-27-16-13-24(66(61,62)63)20-32(27)41(49-37)50-40-31-19-23(65(58,59)60)12-15-26(31)36(48-40)47-39-30-18-22(64(55,56)57)11-14-25(30)35(46-39)45-38(28)52-42;/h1-2,5-6,8-13,15-16,19-20H,3-4,7,14,17-18H2,(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: MQYUANHFKWPMQB-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	1013.55
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper 14-[4-(2-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?

The IUPAC name of copper 14-[4-(2-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 (CID 59111670) is copper 14-[4-(2-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.

What is the SMILES notation for copper 14-[4-(2-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?

The canonical SMILES for copper 14-[4-(2-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 is O=C(NCCCCc1ccccc1O)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.[Cu+2].

What is the InChIKey of copper 14-[4-(2-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?

The InChIKey is MQYUANHFKWPMQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H36N9O11S3.Cu/c53-33-10-2-1-6-21(33)7-3-4-17-44-43(54)29-9-5-8-28-34(29)42-51-37-27-16-13-24(66(61,62)63)20-32(27)41(49-37)50-40-31-19-23(65(58,59)60)12-15-26(31)36(48-40)47-39-30-18-22(64(55,56)57)11-14-25(30)35(46-39)45-38(28)52-42;/h1-2,5-6,8-13,15-16,19-20H,3-4,7,14,17-18H2,(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 copper 14-[4-(2-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?

copper 14-[4-(2-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 has a molecular weight of 1013.55 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 copper 14-[4-(2-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 is sourced from PubChem (CID 59111670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).