carbon monoxide;2-[2-[[N-[[1-(carboxymethyl)imidazol-2-yl]methyl]-4-sulfamoylanilino]methyl]imidazol-1-yl]acetic acid;rhenium

C19H20N6O7ReS — CID 46236130

IUPACcarbon monoxide;2-[2-[[N-[[1-(carboxymethyl)imidazol-2-yl]methyl]-4-sulfamoylanilino]methyl]imidazol-1-yl]acetic acid;rhenium
SMILESNS(=O)(=O)c1ccc(N(Cc2nccn2CC(=O)O)Cc2nccn2CC(=O)O)cc1.[C-]#[O+].[Re]
InChIInChI=1S/C18H20N6O6S.CO.Re/c19-31(29,30)14-3-1-13(2-4-14)24(9-15-20-5-7-22(15)11-17(25)26)10-16-21-6-8-23(16)12-18(27)28;1-2;/h1-8H,9-12H2,(H,25,26)(H,27,28)(H2,19,29,30);;
InChIKeyNEVHBUNZHJWFFW-UHFFFAOYSA-N
MW662.68 g/mol
LogP0.06
Rot. Bonds10

About carbon monoxide;2-[2-[[N-[[1-(carboxymethyl)imidazol-2-yl]methyl]-4-sulfamoylanilino]methyl]imidazol-1-yl]acetic acid;rhenium

carbon monoxide;2-[2-[[N-[[1-(carboxymethyl)imidazol-2-yl]methyl]-4-sulfamoylanilino]methyl]imidazol-1-yl]acetic acid;rhenium (PubChem CID 46236130) has the molecular formula C19H20N6O7ReS and a molecular weight of 662.68 g/mol. Its IUPAC name is carbon monoxide;2-[2-[[N-[[1-(carboxymethyl)imidazol-2-yl]methyl]-4-sulfamoylanilino]methyl]imidazol-1-yl]acetic acid;rhenium.

Molecular Properties

Compound Namecarbon monoxide;2-[2-[[N-[[1-(carboxymethyl)imidazol-2-yl]methyl]-4-sulfamoylanilino]methyl]imidazol-1-yl]acetic acid;rhenium
PubChem CID46236130
Molecular FormulaC19H20N6O7ReS
Molecular Weight662.68 g/mol
Exact Mass663.07
IUPAC Namecarbon monoxide;2-[2-[[N-[[1-(carboxymethyl)imidazol-2-yl]methyl]-4-sulfamoylanilino]methyl]imidazol-1-yl]acetic acid;rhenium
SMILESNS(=O)(=O)c1ccc(N(Cc2nccn2CC(=O)O)Cc2nccn2CC(=O)O)cc1.[C-]#[O+].[Re]
InChIInChI=1S/C18H20N6O6S.CO.Re/c19-31(29,30)14-3-1-13(2-4-14)24(9-15-20-5-7-22(15)11-17(25)26)10-16-21-6-8-23(16)12-18(27)28;1-2;/h1-8H,9-12H2,(H,25,26)(H,27,28)(H2,19,29,30);;
InChIKeyNEVHBUNZHJWFFW-UHFFFAOYSA-N
XLogP0.06
TPSA193.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.68
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;2-[2-[[N-[[1-(carboxymethyl)imidazol-2-yl]methyl]-4-sulfamoylanilino]methyl]imidazol-1-yl]acetic acid;rhenium?
The IUPAC name of carbon monoxide;2-[2-[[N-[[1-(carboxymethyl)imidazol-2-yl]methyl]-4-sulfamoylanilino]methyl]imidazol-1-yl]acetic acid;rhenium (CID 46236130) is carbon monoxide;2-[2-[[N-[[1-(carboxymethyl)imidazol-2-yl]methyl]-4-sulfamoylanilino]methyl]imidazol-1-yl]acetic acid;rhenium.
What is the SMILES notation for carbon monoxide;2-[2-[[N-[[1-(carboxymethyl)imidazol-2-yl]methyl]-4-sulfamoylanilino]methyl]imidazol-1-yl]acetic acid;rhenium?
The canonical SMILES for carbon monoxide;2-[2-[[N-[[1-(carboxymethyl)imidazol-2-yl]methyl]-4-sulfamoylanilino]methyl]imidazol-1-yl]acetic acid;rhenium is NS(=O)(=O)c1ccc(N(Cc2nccn2CC(=O)O)Cc2nccn2CC(=O)O)cc1.[C-]#[O+].[Re].
What is the InChIKey of carbon monoxide;2-[2-[[N-[[1-(carboxymethyl)imidazol-2-yl]methyl]-4-sulfamoylanilino]methyl]imidazol-1-yl]acetic acid;rhenium?
The InChIKey is NEVHBUNZHJWFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O6S.CO.Re/c19-31(29,30)14-3-1-13(2-4-14)24(9-15-20-5-7-22(15)11-17(25)26)10-16-21-6-8-23(16)12-18(27)28;1-2;/h1-8H,9-12H2,(H,25,26)(H,27,28)(H2,19,29,30);;.
What are the key properties of carbon monoxide;2-[2-[[N-[[1-(carboxymethyl)imidazol-2-yl]methyl]-4-sulfamoylanilino]methyl]imidazol-1-yl]acetic acid;rhenium?
carbon monoxide;2-[2-[[N-[[1-(carboxymethyl)imidazol-2-yl]methyl]-4-sulfamoylanilino]methyl]imidazol-1-yl]acetic acid;rhenium has a molecular weight of 662.68 g/mol, XLogP of 0.06, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;2-[2-[[N-[[1-(carboxymethyl)imidazol-2-yl]methyl]-4-sulfamoylanilino]methyl]imidazol-1-yl]acetic acid;rhenium is sourced from PubChem (CID 46236130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).