carbon monoxide;[4-carboxy-N-(sulfidomethyl)anilino]methanethiolate;N,N-dimethylformamide;iron

C18H16Fe2N2O9S2-2 — CID 139240249

IUPACcarbon monoxide;[4-carboxy-N-(sulfidomethyl)anilino]methanethiolate;N,N-dimethylformamide;iron
SMILESCN(C)C=O.O=C(O)c1ccc(N(C[S-])C[S-])cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].[Fe]
InChIInChI=1S/C9H11NO2S2.C3H7NO.6CO.2Fe/c11-9(12)7-1-3-8(4-2-7)10(5-13)6-14;1-4(2)3-5;6*1-2;;/h1-4,13-14H,5-6H2,(H,11,12);3H,1-2H3;;;;;;;;/p-2
InChIKeyGQXXDSQSYVTJKT-UHFFFAOYSA-L
MW580.16 g/mol
LogP0.67
Rot. Bonds5

About carbon monoxide;[4-carboxy-N-(sulfidomethyl)anilino]methanethiolate;N,N-dimethylformamide;iron

carbon monoxide;[4-carboxy-N-(sulfidomethyl)anilino]methanethiolate;N,N-dimethylformamide;iron (PubChem CID 139240249) has the molecular formula C18H16Fe2N2O9S2-2 and a molecular weight of 580.16 g/mol. Its IUPAC name is carbon monoxide;[4-carboxy-N-(sulfidomethyl)anilino]methanethiolate;N,N-dimethylformamide;iron.

Molecular Properties

Compound Namecarbon monoxide;[4-carboxy-N-(sulfidomethyl)anilino]methanethiolate;N,N-dimethylformamide;iron
PubChem CID139240249
Molecular FormulaC18H16Fe2N2O9S2-2
Molecular Weight580.16 g/mol
Exact Mass579.90
IUPAC Namecarbon monoxide;[4-carboxy-N-(sulfidomethyl)anilino]methanethiolate;N,N-dimethylformamide;iron
SMILESCN(C)C=O.O=C(O)c1ccc(N(C[S-])C[S-])cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].[Fe]
InChIInChI=1S/C9H11NO2S2.C3H7NO.6CO.2Fe/c11-9(12)7-1-3-8(4-2-7)10(5-13)6-14;1-4(2)3-5;6*1-2;;/h1-4,13-14H,5-6H2,(H,11,12);3H,1-2H3;;;;;;;;/p-2
InChIKeyGQXXDSQSYVTJKT-UHFFFAOYSA-L
XLogP0.67
TPSA180.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.16
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

azane;N,N-dimethylformamide;terephthalic acid
CID 174728158
carbon monoxide;iron;[N-(sulfidomethyl)anilino]methanethiolate
CID 139240248
bis(N,N-dimethylformamide);4-[4-[1,2,2-tris[4-(4-carboxyphenyl)phenyl]ethenyl]phenyl]benzoic acid
CID 139185869
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
CID 69397190
CID 69397190
4-(dimethylamino)benzoic acid;ethanamine
CID 159433676
4-[2-[4-carboxy-N-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]anilino]ethyl-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]amino]benzoic acid
CID 134540937
cyclohexene;4-[formyl(methyl)amino]benzoic acid
CID 174417248
4-[bis(2-methylsulfonylethyl)amino]benzoic acid
CID 23168887
acetaldehyde;4-methylbenzoic acid
CID 88694515
terephthalic acid
CID 160582437
4-(dimethylamino)benzoic acid;ethoxyethane
CID 69006892

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;[4-carboxy-N-(sulfidomethyl)anilino]methanethiolate;N,N-dimethylformamide;iron?
The IUPAC name of carbon monoxide;[4-carboxy-N-(sulfidomethyl)anilino]methanethiolate;N,N-dimethylformamide;iron (CID 139240249) is carbon monoxide;[4-carboxy-N-(sulfidomethyl)anilino]methanethiolate;N,N-dimethylformamide;iron.
What is the SMILES notation for carbon monoxide;[4-carboxy-N-(sulfidomethyl)anilino]methanethiolate;N,N-dimethylformamide;iron?
The canonical SMILES for carbon monoxide;[4-carboxy-N-(sulfidomethyl)anilino]methanethiolate;N,N-dimethylformamide;iron is CN(C)C=O.O=C(O)c1ccc(N(C[S-])C[S-])cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].[Fe].
What is the InChIKey of carbon monoxide;[4-carboxy-N-(sulfidomethyl)anilino]methanethiolate;N,N-dimethylformamide;iron?
The InChIKey is GQXXDSQSYVTJKT-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H11NO2S2.C3H7NO.6CO.2Fe/c11-9(12)7-1-3-8(4-2-7)10(5-13)6-14;1-4(2)3-5;6*1-2;;/h1-4,13-14H,5-6H2,(H,11,12);3H,1-2H3;;;;;;;;/p-2.
What are the key properties of carbon monoxide;[4-carboxy-N-(sulfidomethyl)anilino]methanethiolate;N,N-dimethylformamide;iron?
carbon monoxide;[4-carboxy-N-(sulfidomethyl)anilino]methanethiolate;N,N-dimethylformamide;iron has a molecular weight of 580.16 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;[4-carboxy-N-(sulfidomethyl)anilino]methanethiolate;N,N-dimethylformamide;iron is sourced from PubChem (CID 139240249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).