3-carboxy-4-oxidobenzenesulfonate;N,N-dimethylformamide;lead(2+);1,10-phenanthroline

C22H19N3O7PbS — CID 139138668

IUPAC3-carboxy-4-oxidobenzenesulfonate;N,N-dimethylformamide;lead(2+);1,10-phenanthroline
SMILESCN(C)C=O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-].[Pb+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C7H6O6S.C3H7NO.Pb/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;1-4(2)3-5;/h1-8H;1-3,8H,(H,9,10)(H,11,12,13);3H,1-2H3;/q;;;+2/p-2
InChIKeyHFRKABQHVRXENF-UHFFFAOYSA-L
MW676.68 g/mol
LogP1.47
Rot. Bonds3

About 3-carboxy-4-oxidobenzenesulfonate;N,N-dimethylformamide;lead(2+);1,10-phenanthroline

3-carboxy-4-oxidobenzenesulfonate;N,N-dimethylformamide;lead(2+);1,10-phenanthroline (PubChem CID 139138668) has the molecular formula C22H19N3O7PbS and a molecular weight of 676.68 g/mol. Its IUPAC name is 3-carboxy-4-oxidobenzenesulfonate;N,N-dimethylformamide;lead(2+);1,10-phenanthroline.

Molecular Properties

Compound Name3-carboxy-4-oxidobenzenesulfonate;N,N-dimethylformamide;lead(2+);1,10-phenanthroline
PubChem CID139138668
Molecular FormulaC22H19N3O7PbS
Molecular Weight676.68 g/mol
Exact Mass677.07
IUPAC Name3-carboxy-4-oxidobenzenesulfonate;N,N-dimethylformamide;lead(2+);1,10-phenanthroline
SMILESCN(C)C=O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-].[Pb+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C7H6O6S.C3H7NO.Pb/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;1-4(2)3-5;/h1-8H;1-3,8H,(H,9,10)(H,11,12,13);3H,1-2H3;/q;;;+2/p-2
InChIKeyHFRKABQHVRXENF-UHFFFAOYSA-L
XLogP1.47
TPSA163.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.68
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

1,10-Phenanthrolin-1-ium 5-sulfosalicylate
CID 139067464
Lead(2+);1,10-phenanthroline;3-sulfonatobenzoate;hydrate
CID 139068548
Bis(2-carboxyphenolate);2,9-dimethyl-1,10-phenanthroline;lead(2+)
CID 139073490
Aqua(3-formyl-2-oxidobenzoato-kappa^2^O^1^,O^2^)(1,10-phenanthroline-kappa^2^N,N')copper(II) methanol solvate
CID 139074296
Aqua(3-formyl-2-oxidobenzoato-kappa^2^O^1^,O^2^)(1,10-phenanthroline-kappa^2^N,N')copper(II) dimethylformamide solvate
CID 139076467
Tetrakis(3-carboxy-4-oxidobenzenesulfonate);tetrakis(oxygen(2-));tetrakis(1,10-phenanthroline);tetrakis(titanium(4+))
CID 139171580
4-Carboxy-3-sulfonatobenzoate;lead(2+);1,10-phenanthroline
CID 139196022
cis-Diaquabis(1,10-phenanthroline)manganese(II) 3-carboxylato-4-hydroxybenzenesulfonate tetrahydrate
CID 168308825
cis-diaquabis(1,10-phenanthroline)nickel(II) 5-sulfonatosalicylate tetrahydrate
CID 168308875
Diaqua(1,10-phenanthroline)(3-sulfonatobenzoato)copper(II) monohydrate
CID 168308900
Triaqua(3-carboxy-5-sulfonatobenzoato-kappaO^1^)(1,10-phenanthroline-kappa^2^N,N')cobalt(II) monohydrate
CID 168309500
Copper;2-oxidobenzoate;1,10-phenanthroline
CID 355777

Frequently Asked Questions

What is the IUPAC name of 3-carboxy-4-oxidobenzenesulfonate;N,N-dimethylformamide;lead(2+);1,10-phenanthroline?
The IUPAC name of 3-carboxy-4-oxidobenzenesulfonate;N,N-dimethylformamide;lead(2+);1,10-phenanthroline (CID 139138668) is 3-carboxy-4-oxidobenzenesulfonate;N,N-dimethylformamide;lead(2+);1,10-phenanthroline.
What is the SMILES notation for 3-carboxy-4-oxidobenzenesulfonate;N,N-dimethylformamide;lead(2+);1,10-phenanthroline?
The canonical SMILES for 3-carboxy-4-oxidobenzenesulfonate;N,N-dimethylformamide;lead(2+);1,10-phenanthroline is CN(C)C=O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1[O-].[Pb+2].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of 3-carboxy-4-oxidobenzenesulfonate;N,N-dimethylformamide;lead(2+);1,10-phenanthroline?
The InChIKey is HFRKABQHVRXENF-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H8N2.C7H6O6S.C3H7NO.Pb/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;1-4(2)3-5;/h1-8H;1-3,8H,(H,9,10)(H,11,12,13);3H,1-2H3;/q;;;+2/p-2.
What are the key properties of 3-carboxy-4-oxidobenzenesulfonate;N,N-dimethylformamide;lead(2+);1,10-phenanthroline?
3-carboxy-4-oxidobenzenesulfonate;N,N-dimethylformamide;lead(2+);1,10-phenanthroline has a molecular weight of 676.68 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-4-oxidobenzenesulfonate;N,N-dimethylformamide;lead(2+);1,10-phenanthroline is sourced from PubChem (CID 139138668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).