copper;methyl sulfate;5,14,23,32-tetramethyl-2,11,20,32,37,38,39,40-octaza-5,14,23-triazonia-29-azanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28(38),30,33,35-nonadecaene

C36H36CuN12O16S4 — CID 15973953

IUPACcopper;methyl sulfate;5,14,23,32-tetramethyl-2,11,20,32,37,38,39,40-octaza-5,14,23-triazonia-29-azanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28(38),30,33,35-nonadecaene
SMILESCOS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-].Cn1cccc2c3nc(c1-2)[N-]C1=N/C(=N\C2=N/C(=N\C4=N/C(=N\3)c3c4ccc[n+]3C)c3c2ccc[n+]3C)c2c1ccc[n+]2C.[Cu+2]
InChIInChI=1S/C32H24N12.4CH4O4S.Cu/c1-41-13-5-9-17-21(41)29-33-25(17)38-30-23-19(11-7-15-43(23)3)27(35-30)40-32-24-20(12-8-16-44(24)4)28(36-32)39-31-22-18(26(34-31)37-29)10-6-14-42(22)2;4*1-5-6(2,3)4;/h5-16H,1-4H3;4*1H3,(H,2,3,4);/q+2;;;;;+2/p-4
InChIKeyBWAUCOHACPDBLQ-UHFFFAOYSA-J
MW1084.57 g/mol
LogP-1.36
Rot. Bonds4

About copper;methyl sulfate;5,14,23,32-tetramethyl-2,11,20,32,37,38,39,40-octaza-5,14,23-triazonia-29-azanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28(38),30,33,35-nonadecaene

copper;methyl sulfate;5,14,23,32-tetramethyl-2,11,20,32,37,38,39,40-octaza-5,14,23-triazonia-29-azanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28(38),30,33,35-nonadecaene (PubChem CID 15973953) has the molecular formula C36H36CuN12O16S4 and a molecular weight of 1084.57 g/mol. Its IUPAC name is copper;methyl sulfate;5,14,23,32-tetramethyl-2,11,20,32,37,38,39,40-octaza-5,14,23-triazonia-29-azanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28(38),30,33,35-nonadecaene.

Molecular Properties

Compound Namecopper;methyl sulfate;5,14,23,32-tetramethyl-2,11,20,32,37,38,39,40-octaza-5,14,23-triazonia-29-azanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28(38),30,33,35-nonadecaene
PubChem CID15973953
Molecular FormulaC36H36CuN12O16S4
Molecular Weight1084.57 g/mol
Exact Mass1083.06
IUPAC Namecopper;methyl sulfate;5,14,23,32-tetramethyl-2,11,20,32,37,38,39,40-octaza-5,14,23-triazonia-29-azanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28(38),30,33,35-nonadecaene
SMILESCOS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-].Cn1cccc2c3nc(c1-2)[N-]C1=N/C(=N\C2=N/C(=N\C4=N/C(=N\3)c3c4ccc[n+]3C)c3c2ccc[n+]3C)c2c1ccc[n+]2C.[Cu+2]
InChIInChI=1S/C32H24N12.4CH4O4S.Cu/c1-41-13-5-9-17-21(41)29-33-25(17)38-30-23-19(11-7-15-43(23)3)27(35-30)40-32-24-20(12-8-16-44(24)4)28(36-32)39-31-22-18(26(34-31)37-29)10-6-14-42(22)2;4*1-5-6(2,3)4;/h5-16H,1-4H3;4*1H3,(H,2,3,4);/q+2;;;;;+2/p-4
InChIKeyBWAUCOHACPDBLQ-UHFFFAOYSA-J
XLogP-1.36
TPSA383.44 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001084.57
LogP ≤ 5-1.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze copper;methyl sulfate;5,14,23,32-tetramethyl-2,11,20,32,37,38,39,40-octaza-5,14,23-triazonia-29-azanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28(38),30,33,35-nonadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of copper;methyl sulfate;5,14,23,32-tetramethyl-2,11,20,32,37,38,39,40-octaza-5,14,23-triazonia-29-azanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28(38),30,33,35-nonadecaene?
The IUPAC name of copper;methyl sulfate;5,14,23,32-tetramethyl-2,11,20,32,37,38,39,40-octaza-5,14,23-triazonia-29-azanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28(38),30,33,35-nonadecaene (CID 15973953) is copper;methyl sulfate;5,14,23,32-tetramethyl-2,11,20,32,37,38,39,40-octaza-5,14,23-triazonia-29-azanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28(38),30,33,35-nonadecaene.
What is the SMILES notation for copper;methyl sulfate;5,14,23,32-tetramethyl-2,11,20,32,37,38,39,40-octaza-5,14,23-triazonia-29-azanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28(38),30,33,35-nonadecaene?
The canonical SMILES for copper;methyl sulfate;5,14,23,32-tetramethyl-2,11,20,32,37,38,39,40-octaza-5,14,23-triazonia-29-azanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28(38),30,33,35-nonadecaene is COS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-].Cn1cccc2c3nc(c1-2)[N-]C1=N/C(=N\C2=N/C(=N\C4=N/C(=N\3)c3c4ccc[n+]3C)c3c2ccc[n+]3C)c2c1ccc[n+]2C.[Cu+2].
What is the InChIKey of copper;methyl sulfate;5,14,23,32-tetramethyl-2,11,20,32,37,38,39,40-octaza-5,14,23-triazonia-29-azanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28(38),30,33,35-nonadecaene?
The InChIKey is BWAUCOHACPDBLQ-UHFFFAOYSA-J. The full InChI is InChI=1S/C32H24N12.4CH4O4S.Cu/c1-41-13-5-9-17-21(41)29-33-25(17)38-30-23-19(11-7-15-43(23)3)27(35-30)40-32-24-20(12-8-16-44(24)4)28(36-32)39-31-22-18(26(34-31)37-29)10-6-14-42(22)2;4*1-5-6(2,3)4;/h5-16H,1-4H3;4*1H3,(H,2,3,4);/q+2;;;;;+2/p-4.
What are the key properties of copper;methyl sulfate;5,14,23,32-tetramethyl-2,11,20,32,37,38,39,40-octaza-5,14,23-triazonia-29-azanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28(38),30,33,35-nonadecaene?
copper;methyl sulfate;5,14,23,32-tetramethyl-2,11,20,32,37,38,39,40-octaza-5,14,23-triazonia-29-azanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28(38),30,33,35-nonadecaene has a molecular weight of 1084.57 g/mol, XLogP of -1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for copper;methyl sulfate;5,14,23,32-tetramethyl-2,11,20,32,37,38,39,40-octaza-5,14,23-triazonia-29-azanidanonacyclo[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(18),14,16,19(39),20,22(27),23,25,28(38),30,33,35-nonadecaene is sourced from PubChem (CID 15973953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).