[(E)-(5-bromo-2-oxidophenyl)methylideneamino]methanesulfonate;cadmium(2+);methanol;1,10-phenanthroline

C21H18BrCdN3O5S — CID 139072956

IUPAC[(E)-(5-bromo-2-oxidophenyl)methylideneamino]methanesulfonate;cadmium(2+);methanol;1,10-phenanthroline
SMILESCO.O=S(=O)([O-])C/N=C/c1cc(Br)ccc1[O-].[Cd+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C8H8BrNO4S.CH4O.Cd/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-7-1-2-8(11)6(3-7)4-10-5-15(12,13)14;1-2;/h1-8H;1-4,11H,5H2,(H,12,13,14);2H,1H3;/q;;;+2/p-2/b;10-4+;;
InChIKeyVJCDOPXELPCKEX-WKFPWWTMSA-L
MW616.77 g/mol
LogP2.83
Rot. Bonds3

About [(E)-(5-bromo-2-oxidophenyl)methylideneamino]methanesulfonate;cadmium(2+);methanol;1,10-phenanthroline

[(E)-(5-bromo-2-oxidophenyl)methylideneamino]methanesulfonate;cadmium(2+);methanol;1,10-phenanthroline (PubChem CID 139072956) has the molecular formula C21H18BrCdN3O5S and a molecular weight of 616.77 g/mol. Its IUPAC name is [(E)-(5-bromo-2-oxidophenyl)methylideneamino]methanesulfonate;cadmium(2+);methanol;1,10-phenanthroline.

Molecular Properties

Compound Name[(E)-(5-bromo-2-oxidophenyl)methylideneamino]methanesulfonate;cadmium(2+);methanol;1,10-phenanthroline
PubChem CID139072956
Molecular FormulaC21H18BrCdN3O5S
Molecular Weight616.77 g/mol
Exact Mass616.92
IUPAC Name[(E)-(5-bromo-2-oxidophenyl)methylideneamino]methanesulfonate;cadmium(2+);methanol;1,10-phenanthroline
SMILESCO.O=S(=O)([O-])C/N=C/c1cc(Br)ccc1[O-].[Cd+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C8H8BrNO4S.CH4O.Cd/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-7-1-2-8(11)6(3-7)4-10-5-15(12,13)14;1-2;/h1-8H;1-4,11H,5H2,(H,12,13,14);2H,1H3;/q;;;+2/p-2/b;10-4+;;
InChIKeyVJCDOPXELPCKEX-WKFPWWTMSA-L
XLogP2.83
TPSA138.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.77
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;trifluoromethanesulfonate
CID 139183300
{2-[(5-Bromo-2-oxidobenzylidene)amino-kappa^2^N,O]-3-methylpentanoato-kappaO}(1,10-phenanthroline-kappa^2^N,N')copper(II)
CID 139074675
Tetrakis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));methanol;diisothiocyanate
CID 139165227
Bis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;nitrate
CID 139165382
Oxidanium;2-[(5-bromo-3-methoxy-2-oxidophenyl)methylideneamino]ethanesulfonate;cobalt(2+);ethanol;1,10-phenanthroline
CID 168303396
Copper;2-[(5-bromo-3-methoxy-2-oxidophenyl)methylideneamino]ethanesulfonate;methanol;1,10-phenanthroline
CID 168303397
Aqua{2-[(E)-3,5-dibromo-2-oxidobenzylideneamino]ethanesulfonato}(1,10-phenanthroline)zinc(II) ethanol solvate
CID 168308815
Aqua{2-[(E)-(3,5-dibromo-2-oxidophenyl)methyleneamino]ethanesulfonato-kappa^3^O,N,O'}(1,10-phenanthroline-kappa^2^N,N')nickel(II) ethanol solvate
CID 168308822
Bis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);4-methylbenzenesulfonate;hydrate
CID 168342327
[Fe(qsal-Cl)(qsal-Br)]NCS MeOH
CID 139178147
Bis(2-[(5-bromo-2-oxidophenyl)methylideneamino]ethanesulfonate);ethanol;bis(nickel(2+));bis(1,10-phenanthroline);trihydrate
CID 139207152

Frequently Asked Questions

What is the IUPAC name of [(E)-(5-bromo-2-oxidophenyl)methylideneamino]methanesulfonate;cadmium(2+);methanol;1,10-phenanthroline?
The IUPAC name of [(E)-(5-bromo-2-oxidophenyl)methylideneamino]methanesulfonate;cadmium(2+);methanol;1,10-phenanthroline (CID 139072956) is [(E)-(5-bromo-2-oxidophenyl)methylideneamino]methanesulfonate;cadmium(2+);methanol;1,10-phenanthroline.
What is the SMILES notation for [(E)-(5-bromo-2-oxidophenyl)methylideneamino]methanesulfonate;cadmium(2+);methanol;1,10-phenanthroline?
The canonical SMILES for [(E)-(5-bromo-2-oxidophenyl)methylideneamino]methanesulfonate;cadmium(2+);methanol;1,10-phenanthroline is CO.O=S(=O)([O-])C/N=C/c1cc(Br)ccc1[O-].[Cd+2].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of [(E)-(5-bromo-2-oxidophenyl)methylideneamino]methanesulfonate;cadmium(2+);methanol;1,10-phenanthroline?
The InChIKey is VJCDOPXELPCKEX-WKFPWWTMSA-L. The full InChI is InChI=1S/C12H8N2.C8H8BrNO4S.CH4O.Cd/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-7-1-2-8(11)6(3-7)4-10-5-15(12,13)14;1-2;/h1-8H;1-4,11H,5H2,(H,12,13,14);2H,1H3;/q;;;+2/p-2/b;10-4+;;.
What are the key properties of [(E)-(5-bromo-2-oxidophenyl)methylideneamino]methanesulfonate;cadmium(2+);methanol;1,10-phenanthroline?
[(E)-(5-bromo-2-oxidophenyl)methylideneamino]methanesulfonate;cadmium(2+);methanol;1,10-phenanthroline has a molecular weight of 616.77 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(5-bromo-2-oxidophenyl)methylideneamino]methanesulfonate;cadmium(2+);methanol;1,10-phenanthroline is sourced from PubChem (CID 139072956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).