copper 2-[[7,15,16,24,25,33,34-heptakis[2-(octylamino)-2-oxoethoxy]-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]-N-octylacetamide

C112H168CuN16O16 — CID 134915820

IUPACcopper 2-[[7,15,16,24,25,33,34-heptakis[2-(octylamino)-2-oxoethoxy]-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]-N-octylacetamide
SMILESCCCCCCCCNC(=O)COc1cc2c(cc1OCC(=O)NCCCCCCCC)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc(OCC(=O)NCCCCCCCC)c(OCC(=O)NCCCCCCCC)cc41)-c1cc(OCC(=O)NCCCCCCCC)c(OCC(=O)NCCCCCCCC)cc1-3)c1cc(OCC(=O)NCCCCCCCC)c(OCC(=O)NCCCCCCCC)cc21.[Cu+2]
InChIInChI=1S/C112H170N16O16.Cu/c1-9-17-25-33-41-49-57-113-97(129)73-137-89-65-81-82(66-90(89)138-74-98(130)114-58-50-42-34-26-18-10-2)106-121-105(81)125-107-83-67-91(139-75-99(131)115-59-51-43-35-27-19-11-3)92(140-76-100(132)116-60-52-44-36-28-20-12-4)68-84(83)109(122-107)127-111-87-71-95(143-79-103(135)119-63-55-47-39-31-23-15-7)96(144-80-104(136)120-64-56-48-40-32-24-16-8)72-88(87)112(124-111)128-110-86-70-94(142-78-102(134)118-62-54-46-38-30-22-14-6)93(69-85(86)108(123-110)126-106)141-77-101(133)117-61-53-45-37-29-21-13-5;/h65-72H,9-64,73-80H2,1-8H3,(H10,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136);/q;+2/p-2
InChIKeyKOMWYEFQEMHRNB-UHFFFAOYSA-L
MW2058.22 g/mol
LogP20.97
Rot. Bonds80

About copper 2-[[7,15,16,24,25,33,34-heptakis[2-(octylamino)-2-oxoethoxy]-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]-N-octylacetamide

copper 2-[[7,15,16,24,25,33,34-heptakis[2-(octylamino)-2-oxoethoxy]-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]-N-octylacetamide (PubChem CID 134915820) has the molecular formula C112H168CuN16O16 and a molecular weight of 2058.22 g/mol. Its IUPAC name is copper 2-[[7,15,16,24,25,33,34-heptakis[2-(octylamino)-2-oxoethoxy]-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]-N-octylacetamide.

Molecular Properties

Compound Namecopper 2-[[7,15,16,24,25,33,34-heptakis[2-(octylamino)-2-oxoethoxy]-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]-N-octylacetamide
PubChem CID134915820
Molecular FormulaC112H168CuN16O16
Molecular Weight2058.22 g/mol
Exact Mass2056.21
IUPAC Namecopper 2-[[7,15,16,24,25,33,34-heptakis[2-(octylamino)-2-oxoethoxy]-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]-N-octylacetamide
SMILESCCCCCCCCNC(=O)COc1cc2c(cc1OCC(=O)NCCCCCCCC)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc(OCC(=O)NCCCCCCCC)c(OCC(=O)NCCCCCCCC)cc41)-c1cc(OCC(=O)NCCCCCCCC)c(OCC(=O)NCCCCCCCC)cc1-3)c1cc(OCC(=O)NCCCCCCCC)c(OCC(=O)NCCCCCCCC)cc21.[Cu+2]
InChIInChI=1S/C112H170N16O16.Cu/c1-9-17-25-33-41-49-57-113-97(129)73-137-89-65-81-82(66-90(89)138-74-98(130)114-58-50-42-34-26-18-10-2)106-121-105(81)125-107-83-67-91(139-75-99(131)115-59-51-43-35-27-19-11-3)92(140-76-100(132)116-60-52-44-36-28-20-12-4)68-84(83)109(122-107)127-111-87-71-95(143-79-103(135)119-63-55-47-39-31-23-15-7)96(144-80-104(136)120-64-56-48-40-32-24-16-8)72-88(87)112(124-111)128-110-86-70-94(142-78-102(134)118-62-54-46-38-30-22-14-6)93(69-85(86)108(123-110)126-106)141-77-101(133)117-61-53-45-37-29-21-13-5;/h65-72H,9-64,73-80H2,1-8H3,(H10,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136);/q;+2/p-2
InChIKeyKOMWYEFQEMHRNB-UHFFFAOYSA-L
XLogP20.97
TPSA412.18 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds80
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002058.22
LogP ≤ 520.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze copper 2-[[7,15,16,24,25,33,34-heptakis[2-(octylamino)-2-oxoethoxy]-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]-N-octylacetamide with MolForge

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Related Compounds

2-(2,5-dimethylphenoxy)-N-heptylacetamide
CID 3468528
CID 22835007
CID 22835007
N-hexyl-2-(2-methoxyphenoxy)acetamide
CID 19169780
2-(2,4-dichlorophenoxy)-N-octylacetamide
CID 4555196
2-(4-bromo-2,5-dimethylphenoxy)-N-heptylacetamide
CID 3901238
2-(4-chloro-3,5-dimethylphenoxy)-N-hexadecylacetamide
CID 3539927
2-(2-methylphenoxy)-N-pentylacetamide
CID 110756249
2-[(5-hydroxy-1H-indol-3-yl)oxy]-N-nonadecylacetamide
CID 70960358
N-octyl-2-(5,6,7,8-tetrahydroquinolin-4-yloxy)acetamide
CID 90640940
6,7,15,16,24,25,33,34-octapentoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 135414339
2-(3,5-dimethoxyphenoxy)-N-pentylacetamide
CID 112978560
2-(2,5-dimethylphenoxy)-N-[8-[[2-(2,5-dimethylphenoxy)acetyl]amino]octyl]acetamide
CID 17233348

Frequently Asked Questions

What is the IUPAC name of copper 2-[[7,15,16,24,25,33,34-heptakis[2-(octylamino)-2-oxoethoxy]-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]-N-octylacetamide?
The IUPAC name of copper 2-[[7,15,16,24,25,33,34-heptakis[2-(octylamino)-2-oxoethoxy]-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]-N-octylacetamide (CID 134915820) is copper 2-[[7,15,16,24,25,33,34-heptakis[2-(octylamino)-2-oxoethoxy]-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]-N-octylacetamide.
What is the SMILES notation for copper 2-[[7,15,16,24,25,33,34-heptakis[2-(octylamino)-2-oxoethoxy]-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]-N-octylacetamide?
The canonical SMILES for copper 2-[[7,15,16,24,25,33,34-heptakis[2-(octylamino)-2-oxoethoxy]-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]-N-octylacetamide is CCCCCCCCNC(=O)COc1cc2c(cc1OCC(=O)NCCCCCCCC)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc(OCC(=O)NCCCCCCCC)c(OCC(=O)NCCCCCCCC)cc41)-c1cc(OCC(=O)NCCCCCCCC)c(OCC(=O)NCCCCCCCC)cc1-3)c1cc(OCC(=O)NCCCCCCCC)c(OCC(=O)NCCCCCCCC)cc21.[Cu+2].
What is the InChIKey of copper 2-[[7,15,16,24,25,33,34-heptakis[2-(octylamino)-2-oxoethoxy]-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]-N-octylacetamide?
The InChIKey is KOMWYEFQEMHRNB-UHFFFAOYSA-L. The full InChI is InChI=1S/C112H170N16O16.Cu/c1-9-17-25-33-41-49-57-113-97(129)73-137-89-65-81-82(66-90(89)138-74-98(130)114-58-50-42-34-26-18-10-2)106-121-105(81)125-107-83-67-91(139-75-99(131)115-59-51-43-35-27-19-11-3)92(140-76-100(132)116-60-52-44-36-28-20-12-4)68-84(83)109(122-107)127-111-87-71-95(143-79-103(135)119-63-55-47-39-31-23-15-7)96(144-80-104(136)120-64-56-48-40-32-24-16-8)72-88(87)112(124-111)128-110-86-70-94(142-78-102(134)118-62-54-46-38-30-22-14-6)93(69-85(86)108(123-110)126-106)141-77-101(133)117-61-53-45-37-29-21-13-5;/h65-72H,9-64,73-80H2,1-8H3,(H10,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136);/q;+2/p-2.
What are the key properties of copper 2-[[7,15,16,24,25,33,34-heptakis[2-(octylamino)-2-oxoethoxy]-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]-N-octylacetamide?
copper 2-[[7,15,16,24,25,33,34-heptakis[2-(octylamino)-2-oxoethoxy]-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]-N-octylacetamide has a molecular weight of 2058.22 g/mol, XLogP of 20.97, 80 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for copper 2-[[7,15,16,24,25,33,34-heptakis[2-(octylamino)-2-oxoethoxy]-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]oxy]-N-octylacetamide is sourced from PubChem (CID 134915820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).