[amino(sulfoniumylidene)methyl]-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]azanide;chlorocopper(1+)

C15H16ClCuN5O2S+2 — CID 4580252

IUPAC[amino(sulfoniumylidene)methyl]-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]azanide;chlorocopper(1+)
SMILESCl[Cu+].[H]/[S+]=C(\N)[N-]N=Cc1cc(/N=N/c2ccccc2)cc(OC)c1[OH2+]
InChIInChI=1S/C15H15N5O2S.ClH.Cu/c1-22-13-8-12(19-18-11-5-3-2-4-6-11)7-10(14(13)21)9-17-20-15(16)23;;/h2-9H,1H3,(H4,16,17,18,19,20,21,23);1H;/q;;+2
InChIKeyCDQKCPKGPMCUDQ-UHFFFAOYSA-N
MW429.39 g/mol
LogP3.27
Rot. Bonds5

About [amino(sulfoniumylidene)methyl]-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]azanide;chlorocopper(1+)

[amino(sulfoniumylidene)methyl]-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]azanide;chlorocopper(1+) (PubChem CID 4580252) has the molecular formula C15H16ClCuN5O2S+2 and a molecular weight of 429.39 g/mol. Its IUPAC name is [amino(sulfoniumylidene)methyl]-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]azanide;chlorocopper(1+).

Molecular Properties

Compound Name[amino(sulfoniumylidene)methyl]-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]azanide;chlorocopper(1+)
PubChem CID4580252
Molecular FormulaC15H16ClCuN5O2S+2
Molecular Weight429.39 g/mol
Exact Mass428.00
IUPAC Name[amino(sulfoniumylidene)methyl]-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]azanide;chlorocopper(1+)
SMILESCl[Cu+].[H]/[S+]=C(\N)[N-]N=Cc1cc(/N=N/c2ccccc2)cc(OC)c1[OH2+]
InChIInChI=1S/C15H15N5O2S.ClH.Cu/c1-22-13-8-12(19-18-11-5-3-2-4-6-11)7-10(14(13)21)9-17-20-15(16)23;;/h2-9H,1H3,(H4,16,17,18,19,20,21,23);1H;/q;;+2
InChIKeyCDQKCPKGPMCUDQ-UHFFFAOYSA-N
XLogP3.27
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of [amino(sulfoniumylidene)methyl]-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]azanide;chlorocopper(1+)?
The IUPAC name of [amino(sulfoniumylidene)methyl]-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]azanide;chlorocopper(1+) (CID 4580252) is [amino(sulfoniumylidene)methyl]-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]azanide;chlorocopper(1+).
What is the SMILES notation for [amino(sulfoniumylidene)methyl]-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]azanide;chlorocopper(1+)?
The canonical SMILES for [amino(sulfoniumylidene)methyl]-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]azanide;chlorocopper(1+) is Cl[Cu+].[H]/[S+]=C(\N)[N-]N=Cc1cc(/N=N/c2ccccc2)cc(OC)c1[OH2+].
What is the InChIKey of [amino(sulfoniumylidene)methyl]-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]azanide;chlorocopper(1+)?
The InChIKey is CDQKCPKGPMCUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2S.ClH.Cu/c1-22-13-8-12(19-18-11-5-3-2-4-6-11)7-10(14(13)21)9-17-20-15(16)23;;/h2-9H,1H3,(H4,16,17,18,19,20,21,23);1H;/q;;+2.
What are the key properties of [amino(sulfoniumylidene)methyl]-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]azanide;chlorocopper(1+)?
[amino(sulfoniumylidene)methyl]-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]azanide;chlorocopper(1+) has a molecular weight of 429.39 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(sulfoniumylidene)methyl]-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]azanide;chlorocopper(1+) is sourced from PubChem (CID 4580252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).