copper bis([(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]-[(3-methylanilino)-sulfoniumylidenemethyl]azanide)

C44H44CuN10O4S2+4 — CID 135479008

IUPACcopper bis([(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]-[(3-methylanilino)-sulfoniumylidenemethyl]azanide)
SMILES[Cu+2].[H]/[S+]=C(/[N-]N=Cc1cc(/N=N/c2ccccc2)cc(OC)c1[OH2+])Nc1cccc(C)c1.[H]/[S+]=C(/[N-]N=Cc1cc(/N=N/c2ccccc2)cc(OC)c1[OH2+])Nc1cccc(C)c1
InChIInChI=1S/2C22H21N5O2S.Cu/c2*1-15-7-6-10-18(11-15)24-22(30)27-23-14-16-12-19(13-20(29-2)21(16)28)26-25-17-8-4-3-5-9-17;/h2*3-14H,1-2H3,(H3,23,24,25,26,27,28,30);/q;;+2/p+2
InChIKeyGAZRSEZWLINNKR-UHFFFAOYSA-P
MW904.58 g/mol
LogP10.08
Rot. Bonds12

About copper bis([(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]-[(3-methylanilino)-sulfoniumylidenemethyl]azanide)

copper bis([(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]-[(3-methylanilino)-sulfoniumylidenemethyl]azanide) (PubChem CID 135479008) has the molecular formula C44H44CuN10O4S2+4 and a molecular weight of 904.58 g/mol. Its IUPAC name is copper bis([(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]-[(3-methylanilino)-sulfoniumylidenemethyl]azanide).

Molecular Properties

Compound Namecopper bis([(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]-[(3-methylanilino)-sulfoniumylidenemethyl]azanide)
PubChem CID135479008
Molecular FormulaC44H44CuN10O4S2+4
Molecular Weight904.58 g/mol
Exact Mass903.23
IUPAC Namecopper bis([(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]-[(3-methylanilino)-sulfoniumylidenemethyl]azanide)
SMILES[Cu+2].[H]/[S+]=C(/[N-]N=Cc1cc(/N=N/c2ccccc2)cc(OC)c1[OH2+])Nc1cccc(C)c1.[H]/[S+]=C(/[N-]N=Cc1cc(/N=N/c2ccccc2)cc(OC)c1[OH2+])Nc1cccc(C)c1
InChIInChI=1S/2C22H21N5O2S.Cu/c2*1-15-7-6-10-18(11-15)24-22(30)27-23-14-16-12-19(13-20(29-2)21(16)28)26-25-17-8-4-3-5-9-17;/h2*3-14H,1-2H3,(H3,23,24,25,26,27,28,30);/q;;+2/p+2
InChIKeyGAZRSEZWLINNKR-UHFFFAOYSA-P
XLogP10.08
TPSA190.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.58
LogP ≤ 510.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze copper bis([(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]-[(3-methylanilino)-sulfoniumylidenemethyl]azanide) with MolForge

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Related Compounds

[anilino(sulfoniumylidene)methyl]-[(3-methoxy-2-oxoniophenyl)methylideneamino]azanide;palladium(2+)
CID 135538790
bis(2-(carbamothioylazanidyliminomethyl)-6-methoxy-4-phenyldiazenylphenolate);iron(4+)
CID 11966035
1-[(E)-(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 136689084
1-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 5331566
1-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 136816674
2-[[2-[(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-methoxy-4-phenyldiazenylphenol
CID 136879582
1-(2-methoxy-5-methylphenyl)-3-(4-phenyldiazenylphenyl)thiourea
CID 17299667
N-[(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 2833192
1-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 136782228
2-methoxy-5-[(Z)-[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate
CID 8897867
2-[(4-ethylphenyl)iminomethyl]-6-methoxy-4-phenyldiazenylphenol
CID 137266716
2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]oxy-N-(3-methylphenyl)propanamide
CID 18273465

Frequently Asked Questions

What is the IUPAC name of copper bis([(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]-[(3-methylanilino)-sulfoniumylidenemethyl]azanide)?
The IUPAC name of copper bis([(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]-[(3-methylanilino)-sulfoniumylidenemethyl]azanide) (CID 135479008) is copper bis([(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]-[(3-methylanilino)-sulfoniumylidenemethyl]azanide).
What is the SMILES notation for copper bis([(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]-[(3-methylanilino)-sulfoniumylidenemethyl]azanide)?
The canonical SMILES for copper bis([(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]-[(3-methylanilino)-sulfoniumylidenemethyl]azanide) is [Cu+2].[H]/[S+]=C(/[N-]N=Cc1cc(/N=N/c2ccccc2)cc(OC)c1[OH2+])Nc1cccc(C)c1.[H]/[S+]=C(/[N-]N=Cc1cc(/N=N/c2ccccc2)cc(OC)c1[OH2+])Nc1cccc(C)c1.
What is the InChIKey of copper bis([(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]-[(3-methylanilino)-sulfoniumylidenemethyl]azanide)?
The InChIKey is GAZRSEZWLINNKR-UHFFFAOYSA-P. The full InChI is InChI=1S/2C22H21N5O2S.Cu/c2*1-15-7-6-10-18(11-15)24-22(30)27-23-14-16-12-19(13-20(29-2)21(16)28)26-25-17-8-4-3-5-9-17;/h2*3-14H,1-2H3,(H3,23,24,25,26,27,28,30);/q;;+2/p+2.
What are the key properties of copper bis([(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]-[(3-methylanilino)-sulfoniumylidenemethyl]azanide)?
copper bis([(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]-[(3-methylanilino)-sulfoniumylidenemethyl]azanide) has a molecular weight of 904.58 g/mol, XLogP of 10.08, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper bis([(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]-[(3-methylanilino)-sulfoniumylidenemethyl]azanide) is sourced from PubChem (CID 135479008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).