copper;N-methyl-N'-[[1-[4-(methylamino)phenyl]-2-[[sulfido-[2-(triphenylphosphaniumylmethoxy)ethylamino]methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate;bromide

C34H37BrCuN7OPS2 — CID 160621494

IUPACcopper;N-methyl-N'-[[1-[4-(methylamino)phenyl]-2-[[sulfido-[2-(triphenylphosphaniumylmethoxy)ethylamino]methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate;bromide
SMILESCNC([S-])=NN=C(C(C)=NN=C([S-])NCCOC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(NC)cc1.[Br-].[Cu+2]
InChIInChI=1S/C34H38N7OPS2.BrH.Cu/c1-26(32(39-40-33(44)36-3)27-19-21-28(35-2)22-20-27)38-41-34(45)37-23-24-42-25-43(29-13-7-4-8-14-29,30-15-9-5-10-16-30)31-17-11-6-12-18-31;;/h4-22H,23-25H2,1-3H3,(H4-,35,36,37,38,39,40,41,44,45);1H;/q;;+2/p-2
InChIKeyRGTKQZMREOGBQG-UHFFFAOYSA-L
MW798.28 g/mol
LogP1.39
Rot. Bonds13

About copper;N-methyl-N'-[[1-[4-(methylamino)phenyl]-2-[[sulfido-[2-(triphenylphosphaniumylmethoxy)ethylamino]methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate;bromide

copper;N-methyl-N'-[[1-[4-(methylamino)phenyl]-2-[[sulfido-[2-(triphenylphosphaniumylmethoxy)ethylamino]methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate;bromide (PubChem CID 160621494) has the molecular formula C34H37BrCuN7OPS2 and a molecular weight of 798.28 g/mol. Its IUPAC name is copper;N-methyl-N'-[[1-[4-(methylamino)phenyl]-2-[[sulfido-[2-(triphenylphosphaniumylmethoxy)ethylamino]methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate;bromide.

Molecular Properties

Compound Namecopper;N-methyl-N'-[[1-[4-(methylamino)phenyl]-2-[[sulfido-[2-(triphenylphosphaniumylmethoxy)ethylamino]methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate;bromide
PubChem CID160621494
Molecular FormulaC34H37BrCuN7OPS2
Molecular Weight798.28 g/mol
Exact Mass796.07
IUPAC Namecopper;N-methyl-N'-[[1-[4-(methylamino)phenyl]-2-[[sulfido-[2-(triphenylphosphaniumylmethoxy)ethylamino]methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate;bromide
SMILESCNC([S-])=NN=C(C(C)=NN=C([S-])NCCOC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(NC)cc1.[Br-].[Cu+2]
InChIInChI=1S/C34H38N7OPS2.BrH.Cu/c1-26(32(39-40-33(44)36-3)27-19-21-28(35-2)22-20-27)38-41-34(45)37-23-24-42-25-43(29-13-7-4-8-14-29,30-15-9-5-10-16-30)31-17-11-6-12-18-31;;/h4-22H,23-25H2,1-3H3,(H4-,35,36,37,38,39,40,41,44,45);1H;/q;;+2/p-2
InChIKeyRGTKQZMREOGBQG-UHFFFAOYSA-L
XLogP1.39
TPSA94.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500798.28
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

copper;N'-[[1-(4-ethoxyphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-[2-(triphenylphosphaniumylmethoxy)ethyl]carbamimidothioate;bromide
CID 158860532
copper;N'-[[1-(4-formylphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;bromide
CID 160925175
copper;N-methyl-N'-[[1-(4-methylphenyl)-2-phenyl-2-[[sulfido-(triphenylphosphaniumylmethylamino)methylidene]hydrazinylidene]ethylidene]amino]carbamimidothioate;bromide
CID 158153574
2-[[[2-(4-aminophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium
CID 159279407
pentacopper;N'-[[2-(4-aminophenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;N'-[[2-(4-ethoxyphenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;N'-[[2-(4-hydroxyphenyl)-2-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;N-methyl-N'-[[1-[4-(methylamino)phenyl]-2-phenyl-2-[[sulfido-(triphenylphosphaniumylmethylamino)methylidene]hydrazinylidene]ethylidene]amino]carbamimidothioate;N-methyl-N'-[[1-(4-methylsulfanylphenyl)-2-phenyl-2-[[sulfido-(triphenylphosphaniumylmethylamino)methylidene]hydrazinylidene]ethylidene]amino]carbamimidothioate;pentabromide
CID 160643491
copper N'-[(E)-[(1E)-1-(4-chlorophenyl)-1-[(Z)-[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-methylcarbamimidothioate
CID 142539531
2-[[[2-(4-ethylphenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium
CID 160766069
[[[1-[4-(methylamino)phenyl]-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]carbamothioylamino]methyl-triphenylphosphanium
CID 158749013
copper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-1-(4-chlorophenyl)-2-phenylethylidene]amino]-N-methylcarbamimidothioate
CID 142539232
copper N'-[(E)-[(2E)-1-(4-acetamidophenyl)-2-phenyl-2-[(Z)-[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]ethylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate
CID 142539268
copper N'-[(E)-[(2E)-1-(4-acetylphenyl)-2-phenyl-2-[(Z)-[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]ethylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate
CID 142539101
tricopper;tetrazinc;N'-[3-[[anilino(sulfido)methylidene]hydrazinylidene]butan-2-ylideneamino]-N-methylcarbamimidothioate;N'-[2-[[anilino(sulfido)methylidene]hydrazinylidene]ethylideneamino]-N-ethylcarbamimidothioate;bis(N'-[2-[[(4-chloroanilino)-sulfidomethylidene]hydrazinylidene]ethylideneamino]-N-(4-chlorophenyl)carbamimidothioate);N-ethyl-N'-[3-[[methylamino(sulfido)methylidene]hydrazinylidene]butan-2-ylideneamino]carbamimidothioate;bis(N'-[2-[[(4-methoxyanilino)-sulfidomethylidene]hydrazinylidene]ethylideneamino]-N-(4-methoxyphenyl)carbamimidothioate)
CID 158481910

Frequently Asked Questions

What is the IUPAC name of copper;N-methyl-N'-[[1-[4-(methylamino)phenyl]-2-[[sulfido-[2-(triphenylphosphaniumylmethoxy)ethylamino]methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate;bromide?
The IUPAC name of copper;N-methyl-N'-[[1-[4-(methylamino)phenyl]-2-[[sulfido-[2-(triphenylphosphaniumylmethoxy)ethylamino]methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate;bromide (CID 160621494) is copper;N-methyl-N'-[[1-[4-(methylamino)phenyl]-2-[[sulfido-[2-(triphenylphosphaniumylmethoxy)ethylamino]methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate;bromide.
What is the SMILES notation for copper;N-methyl-N'-[[1-[4-(methylamino)phenyl]-2-[[sulfido-[2-(triphenylphosphaniumylmethoxy)ethylamino]methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate;bromide?
The canonical SMILES for copper;N-methyl-N'-[[1-[4-(methylamino)phenyl]-2-[[sulfido-[2-(triphenylphosphaniumylmethoxy)ethylamino]methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate;bromide is CNC([S-])=NN=C(C(C)=NN=C([S-])NCCOC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(NC)cc1.[Br-].[Cu+2].
What is the InChIKey of copper;N-methyl-N'-[[1-[4-(methylamino)phenyl]-2-[[sulfido-[2-(triphenylphosphaniumylmethoxy)ethylamino]methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate;bromide?
The InChIKey is RGTKQZMREOGBQG-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H38N7OPS2.BrH.Cu/c1-26(32(39-40-33(44)36-3)27-19-21-28(35-2)22-20-27)38-41-34(45)37-23-24-42-25-43(29-13-7-4-8-14-29,30-15-9-5-10-16-30)31-17-11-6-12-18-31;;/h4-22H,23-25H2,1-3H3,(H4-,35,36,37,38,39,40,41,44,45);1H;/q;;+2/p-2.
What are the key properties of copper;N-methyl-N'-[[1-[4-(methylamino)phenyl]-2-[[sulfido-[2-(triphenylphosphaniumylmethoxy)ethylamino]methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate;bromide?
copper;N-methyl-N'-[[1-[4-(methylamino)phenyl]-2-[[sulfido-[2-(triphenylphosphaniumylmethoxy)ethylamino]methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate;bromide has a molecular weight of 798.28 g/mol, XLogP of 1.39, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper;N-methyl-N'-[[1-[4-(methylamino)phenyl]-2-[[sulfido-[2-(triphenylphosphaniumylmethoxy)ethylamino]methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate;bromide is sourced from PubChem (CID 160621494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).