dioxomolybdenum;dioxomolybdenum(2+);N'-[methanidyl-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylidene]azaniumyl]carbamimidothioate;N'-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]carbamimidothioate

C31H32Mo2N10O8S2+2 — CID 5226912

IUPACdioxomolybdenum;dioxomolybdenum(2+);N'-[methanidyl-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylidene]azaniumyl]carbamimidothioate;N'-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]carbamimidothioate
SMILESCOc1cc(/N=N/c2ccccc2)cc(C=NN=C(N)[S-])c1[OH2+].O=[Mo+2]=O.O=[Mo]=O.[CH2-][N+](=Cc1cc(/N=N/c2ccccc2)cc(OC)c1[OH2+])N=C(N)[S-]
InChIInChI=1S/C16H17N5O2S.C15H15N5O2S.2Mo.4O/c1-21(20-16(17)24)10-11-8-13(9-14(23-2)15(11)22)19-18-12-6-4-3-5-7-12;1-22-13-8-12(19-18-11-5-3-2-4-6-11)7-10(14(13)21)9-17-20-15(16)23;;;;;;/h3-10,22H,1H2,2H3,(H3,17,20,24);2-9,21H,1H3,(H3,16,20,23);;;;;;/q;;;+2;;;;/b19-18+;17-9?,19-18+;;;;;;
InChIKeyFSKZUEUGBZPBJT-HOCJZRRRSA-N
MW928.67 g/mol
LogP4.81
Rot. Bonds10

About dioxomolybdenum;dioxomolybdenum(2+);N'-[methanidyl-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylidene]azaniumyl]carbamimidothioate;N'-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]carbamimidothioate

dioxomolybdenum;dioxomolybdenum(2+);N'-[methanidyl-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylidene]azaniumyl]carbamimidothioate;N'-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]carbamimidothioate (PubChem CID 5226912) has the molecular formula C31H32Mo2N10O8S2+2 and a molecular weight of 928.67 g/mol. Its IUPAC name is dioxomolybdenum;dioxomolybdenum(2+);N'-[methanidyl-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylidene]azaniumyl]carbamimidothioate;N'-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namedioxomolybdenum;dioxomolybdenum(2+);N'-[methanidyl-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylidene]azaniumyl]carbamimidothioate;N'-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]carbamimidothioate
PubChem CID5226912
Molecular FormulaC31H32Mo2N10O8S2+2
Molecular Weight928.67 g/mol
Exact Mass931.99
IUPAC Namedioxomolybdenum;dioxomolybdenum(2+);N'-[methanidyl-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylidene]azaniumyl]carbamimidothioate;N'-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]carbamimidothioate
SMILESCOc1cc(/N=N/c2ccccc2)cc(C=NN=C(N)[S-])c1[OH2+].O=[Mo+2]=O.O=[Mo]=O.[CH2-][N+](=Cc1cc(/N=N/c2ccccc2)cc(OC)c1[OH2+])N=C(N)[S-]
InChIInChI=1S/C16H17N5O2S.C15H15N5O2S.2Mo.4O/c1-21(20-16(17)24)10-11-8-13(9-14(23-2)15(11)22)19-18-12-6-4-3-5-7-12;1-22-13-8-12(19-18-11-5-3-2-4-6-11)7-10(14(13)21)9-17-20-15(16)23;;;;;;/h3-10,22H,1H2,2H3,(H3,17,20,24);2-9,21H,1H3,(H3,16,20,23);;;;;;/q;;;+2;;;;/b19-18+;17-9?,19-18+;;;;;;
InChIKeyFSKZUEUGBZPBJT-HOCJZRRRSA-N
XLogP4.81
TPSA274.11 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.67
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dioxomolybdenum;dioxomolybdenum(2+);N'-[methanidyl-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylidene]azaniumyl]carbamimidothioate;N'-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of dioxomolybdenum;dioxomolybdenum(2+);N'-[methanidyl-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylidene]azaniumyl]carbamimidothioate;N'-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]carbamimidothioate (CID 5226912) is dioxomolybdenum;dioxomolybdenum(2+);N'-[methanidyl-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylidene]azaniumyl]carbamimidothioate;N'-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for dioxomolybdenum;dioxomolybdenum(2+);N'-[methanidyl-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylidene]azaniumyl]carbamimidothioate;N'-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for dioxomolybdenum;dioxomolybdenum(2+);N'-[methanidyl-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylidene]azaniumyl]carbamimidothioate;N'-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]carbamimidothioate is COc1cc(/N=N/c2ccccc2)cc(C=NN=C(N)[S-])c1[OH2+].O=[Mo+2]=O.O=[Mo]=O.[CH2-][N+](=Cc1cc(/N=N/c2ccccc2)cc(OC)c1[OH2+])N=C(N)[S-].
What is the InChIKey of dioxomolybdenum;dioxomolybdenum(2+);N'-[methanidyl-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylidene]azaniumyl]carbamimidothioate;N'-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]carbamimidothioate?
The InChIKey is FSKZUEUGBZPBJT-HOCJZRRRSA-N. The full InChI is InChI=1S/C16H17N5O2S.C15H15N5O2S.2Mo.4O/c1-21(20-16(17)24)10-11-8-13(9-14(23-2)15(11)22)19-18-12-6-4-3-5-7-12;1-22-13-8-12(19-18-11-5-3-2-4-6-11)7-10(14(13)21)9-17-20-15(16)23;;;;;;/h3-10,22H,1H2,2H3,(H3,17,20,24);2-9,21H,1H3,(H3,16,20,23);;;;;;/q;;;+2;;;;/b19-18+;17-9?,19-18+;;;;;;.
What are the key properties of dioxomolybdenum;dioxomolybdenum(2+);N'-[methanidyl-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylidene]azaniumyl]carbamimidothioate;N'-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]carbamimidothioate?
dioxomolybdenum;dioxomolybdenum(2+);N'-[methanidyl-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylidene]azaniumyl]carbamimidothioate;N'-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]carbamimidothioate has a molecular weight of 928.67 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dioxomolybdenum;dioxomolybdenum(2+);N'-[methanidyl-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylidene]azaniumyl]carbamimidothioate;N'-[(3-methoxy-2-oxonio-5-phenyldiazenylphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 5226912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).