copper 5-N,24-N,33-N-tris[3-(2-ethylhexoxy)propyl]-2,11,29,37,39,40-hexaza-20,38-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(40),11,13,15,17,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-5,24,33-trisulfonamide

C65H85CuN11O9S3 — CID 154734681

IUPACcopper 5-N,24-N,33-N-tris[3-(2-ethylhexoxy)propyl]-2,11,29,37,39,40-hexaza-20,38-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(40),11,13,15,17,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-5,24,33-trisulfonamide
SMILESCCCCC(CC)COCCCNS(=O)(=O)c1ccc2c(c1)-c1nc-2nc2nc(nc3nc([n-]c4[n-]c(n1)c1ccc(S(=O)(=O)NCCCOCC(CC)CCCC)cc41)-c1ccccc1-3)-c1cccc(S(=O)(=O)NCCCOCC(CC)CCCC)c1-2.[Cu+2]
InChIInChI=1S/C65H85N11O9S3.Cu/c1-7-13-22-44(10-4)41-83-36-19-33-66-86(77,78)47-29-31-51-54(39-47)63-71-59-50-26-17-16-25-49(50)58(69-59)70-62-53-27-18-28-56(88(81,82)68-35-21-38-85-43-46(12-6)24-15-9-3)57(53)65(76-62)75-61-52-32-30-48(40-55(52)64(74-61)73-60(51)72-63)87(79,80)67-34-20-37-84-42-45(11-5)23-14-8-2;/h16-18,25-32,39-40,44-46,66-68H,7-15,19-24,33-38,41-43H2,1-6H3;/q-2;+2
InChIKeyIFHACLJJQAMXMK-UHFFFAOYSA-N
MW1324.21 g/mol
LogP11.73
Rot. Bonds36

About copper 5-N,24-N,33-N-tris[3-(2-ethylhexoxy)propyl]-2,11,29,37,39,40-hexaza-20,38-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(40),11,13,15,17,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-5,24,33-trisulfonamide

copper 5-N,24-N,33-N-tris[3-(2-ethylhexoxy)propyl]-2,11,29,37,39,40-hexaza-20,38-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(40),11,13,15,17,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-5,24,33-trisulfonamide (PubChem CID 154734681) has the molecular formula C65H85CuN11O9S3 and a molecular weight of 1324.21 g/mol. Its IUPAC name is copper 5-N,24-N,33-N-tris[3-(2-ethylhexoxy)propyl]-2,11,29,37,39,40-hexaza-20,38-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(40),11,13,15,17,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-5,24,33-trisulfonamide.

Molecular Properties

Compound Namecopper 5-N,24-N,33-N-tris[3-(2-ethylhexoxy)propyl]-2,11,29,37,39,40-hexaza-20,38-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(40),11,13,15,17,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-5,24,33-trisulfonamide
PubChem CID154734681
Molecular FormulaC65H85CuN11O9S3
Molecular Weight1324.21 g/mol
Exact Mass1322.50
IUPAC Namecopper 5-N,24-N,33-N-tris[3-(2-ethylhexoxy)propyl]-2,11,29,37,39,40-hexaza-20,38-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(40),11,13,15,17,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-5,24,33-trisulfonamide
SMILESCCCCC(CC)COCCCNS(=O)(=O)c1ccc2c(c1)-c1nc-2nc2nc(nc3nc([n-]c4[n-]c(n1)c1ccc(S(=O)(=O)NCCCOCC(CC)CCCC)cc41)-c1ccccc1-3)-c1cccc(S(=O)(=O)NCCCOCC(CC)CCCC)c1-2.[Cu+2]
InChIInChI=1S/C65H85N11O9S3.Cu/c1-7-13-22-44(10-4)41-83-36-19-33-66-86(77,78)47-29-31-51-54(39-47)63-71-59-50-26-17-16-25-49(50)58(69-59)70-62-53-27-18-28-56(88(81,82)68-35-21-38-85-43-46(12-6)24-15-9-3)57(53)65(76-62)75-61-52-32-30-48(40-55(52)64(74-61)73-60(51)72-63)87(79,80)67-34-20-37-84-42-45(11-5)23-14-8-2;/h16-18,25-32,39-40,44-46,66-68H,7-15,19-24,33-38,41-43H2,1-6H3;/q-2;+2
InChIKeyIFHACLJJQAMXMK-UHFFFAOYSA-N
XLogP11.73
TPSA271.74 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds36
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001324.21
LogP ≤ 511.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze copper 5-N,24-N,33-N-tris[3-(2-ethylhexoxy)propyl]-2,11,29,37,39,40-hexaza-20,38-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(40),11,13,15,17,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-5,24,33-trisulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of copper 5-N,24-N,33-N-tris[3-(2-ethylhexoxy)propyl]-2,11,29,37,39,40-hexaza-20,38-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(40),11,13,15,17,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-5,24,33-trisulfonamide?
The IUPAC name of copper 5-N,24-N,33-N-tris[3-(2-ethylhexoxy)propyl]-2,11,29,37,39,40-hexaza-20,38-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(40),11,13,15,17,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-5,24,33-trisulfonamide (CID 154734681) is copper 5-N,24-N,33-N-tris[3-(2-ethylhexoxy)propyl]-2,11,29,37,39,40-hexaza-20,38-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(40),11,13,15,17,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-5,24,33-trisulfonamide.
What is the SMILES notation for copper 5-N,24-N,33-N-tris[3-(2-ethylhexoxy)propyl]-2,11,29,37,39,40-hexaza-20,38-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(40),11,13,15,17,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-5,24,33-trisulfonamide?
The canonical SMILES for copper 5-N,24-N,33-N-tris[3-(2-ethylhexoxy)propyl]-2,11,29,37,39,40-hexaza-20,38-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(40),11,13,15,17,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-5,24,33-trisulfonamide is CCCCC(CC)COCCCNS(=O)(=O)c1ccc2c(c1)-c1nc-2nc2nc(nc3nc([n-]c4[n-]c(n1)c1ccc(S(=O)(=O)NCCCOCC(CC)CCCC)cc41)-c1ccccc1-3)-c1cccc(S(=O)(=O)NCCCOCC(CC)CCCC)c1-2.[Cu+2].
What is the InChIKey of copper 5-N,24-N,33-N-tris[3-(2-ethylhexoxy)propyl]-2,11,29,37,39,40-hexaza-20,38-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(40),11,13,15,17,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-5,24,33-trisulfonamide?
The InChIKey is IFHACLJJQAMXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H85N11O9S3.Cu/c1-7-13-22-44(10-4)41-83-36-19-33-66-86(77,78)47-29-31-51-54(39-47)63-71-59-50-26-17-16-25-49(50)58(69-59)70-62-53-27-18-28-56(88(81,82)68-35-21-38-85-43-46(12-6)24-15-9-3)57(53)65(76-62)75-61-52-32-30-48(40-55(52)64(74-61)73-60(51)72-63)87(79,80)67-34-20-37-84-42-45(11-5)23-14-8-2;/h16-18,25-32,39-40,44-46,66-68H,7-15,19-24,33-38,41-43H2,1-6H3;/q-2;+2.
What are the key properties of copper 5-N,24-N,33-N-tris[3-(2-ethylhexoxy)propyl]-2,11,29,37,39,40-hexaza-20,38-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(40),11,13,15,17,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-5,24,33-trisulfonamide?
copper 5-N,24-N,33-N-tris[3-(2-ethylhexoxy)propyl]-2,11,29,37,39,40-hexaza-20,38-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(40),11,13,15,17,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-5,24,33-trisulfonamide has a molecular weight of 1324.21 g/mol, XLogP of 11.73, 36 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for copper 5-N,24-N,33-N-tris[3-(2-ethylhexoxy)propyl]-2,11,29,37,39,40-hexaza-20,38-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(40),11,13,15,17,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-5,24,33-trisulfonamide is sourced from PubChem (CID 154734681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).