ethane;methyl 4-[methyl-(propan-2-ylideneamino)amino]-2-(methylsulfamoyl)benzoate;triiodovanadium

C15H25I3N3O4SV — CID 159441168

IUPACethane;methyl 4-[methyl-(propan-2-ylideneamino)amino]-2-(methylsulfamoyl)benzoate;triiodovanadium
SMILESCC.CNS(=O)(=O)c1cc(N(C)N=C(C)C)ccc1C(=O)OC.I[V](I)I
InChIInChI=1S/C13H19N3O4S.C2H6.3HI.V/c1-9(2)15-16(4)10-6-7-11(13(17)20-5)12(8-10)21(18,19)14-3;1-2;;;;/h6-8,14H,1-5H3;1-2H3;3*1H;/q;;;;;+3/p-3
InChIKeyLSERLLLBLRORME-UHFFFAOYSA-K
MW775.10 g/mol
LogP4.89
Rot. Bonds5

About ethane;methyl 4-[methyl-(propan-2-ylideneamino)amino]-2-(methylsulfamoyl)benzoate;triiodovanadium

ethane;methyl 4-[methyl-(propan-2-ylideneamino)amino]-2-(methylsulfamoyl)benzoate;triiodovanadium (PubChem CID 159441168) has the molecular formula C15H25I3N3O4SV and a molecular weight of 775.10 g/mol. Its IUPAC name is ethane;methyl 4-[methyl-(propan-2-ylideneamino)amino]-2-(methylsulfamoyl)benzoate;triiodovanadium.

Molecular Properties

Compound Nameethane;methyl 4-[methyl-(propan-2-ylideneamino)amino]-2-(methylsulfamoyl)benzoate;triiodovanadium
PubChem CID159441168
Molecular FormulaC15H25I3N3O4SV
Molecular Weight775.10 g/mol
Exact Mass774.81
IUPAC Nameethane;methyl 4-[methyl-(propan-2-ylideneamino)amino]-2-(methylsulfamoyl)benzoate;triiodovanadium
SMILESCC.CNS(=O)(=O)c1cc(N(C)N=C(C)C)ccc1C(=O)OC.I[V](I)I
InChIInChI=1S/C13H19N3O4S.C2H6.3HI.V/c1-9(2)15-16(4)10-6-7-11(13(17)20-5)12(8-10)21(18,19)14-3;1-2;;;;/h6-8,14H,1-5H3;1-2H3;3*1H;/q;;;;;+3/p-3
InChIKeyLSERLLLBLRORME-UHFFFAOYSA-K
XLogP4.89
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500775.10
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[methyl-(propan-2-ylideneamino)amino]-2-(methylsulfamoyl)benzoate;triiodovanadium?
The IUPAC name of ethane;methyl 4-[methyl-(propan-2-ylideneamino)amino]-2-(methylsulfamoyl)benzoate;triiodovanadium (CID 159441168) is ethane;methyl 4-[methyl-(propan-2-ylideneamino)amino]-2-(methylsulfamoyl)benzoate;triiodovanadium.
What is the SMILES notation for ethane;methyl 4-[methyl-(propan-2-ylideneamino)amino]-2-(methylsulfamoyl)benzoate;triiodovanadium?
The canonical SMILES for ethane;methyl 4-[methyl-(propan-2-ylideneamino)amino]-2-(methylsulfamoyl)benzoate;triiodovanadium is CC.CNS(=O)(=O)c1cc(N(C)N=C(C)C)ccc1C(=O)OC.I[V](I)I.
What is the InChIKey of ethane;methyl 4-[methyl-(propan-2-ylideneamino)amino]-2-(methylsulfamoyl)benzoate;triiodovanadium?
The InChIKey is LSERLLLBLRORME-UHFFFAOYSA-K. The full InChI is InChI=1S/C13H19N3O4S.C2H6.3HI.V/c1-9(2)15-16(4)10-6-7-11(13(17)20-5)12(8-10)21(18,19)14-3;1-2;;;;/h6-8,14H,1-5H3;1-2H3;3*1H;/q;;;;;+3/p-3.
What are the key properties of ethane;methyl 4-[methyl-(propan-2-ylideneamino)amino]-2-(methylsulfamoyl)benzoate;triiodovanadium?
ethane;methyl 4-[methyl-(propan-2-ylideneamino)amino]-2-(methylsulfamoyl)benzoate;triiodovanadium has a molecular weight of 775.10 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[methyl-(propan-2-ylideneamino)amino]-2-(methylsulfamoyl)benzoate;triiodovanadium is sourced from PubChem (CID 159441168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).