CID 59434890

C23H19MoN3O5+ — CID 59434890

IUPAC—
SMILESO=C(O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)cc1.[C-]=O.[C-]=O.[C-]=O.[Mo+4]
InChIInChI=1S/C20H19N3O2.3CO.Mo/c24-20(25)17-9-7-16(8-10-17)13-23(14-18-5-1-3-11-21-18)15-19-6-2-4-12-22-19;3*1-2;/h1-12H,13-15H2,(H,24,25);;;;/q;3*-1;+4
InChIKeyZQSAGOZIZSOMIK-UHFFFAOYSA-N
MW513.36 g/mol
LogP2.18
Rot. Bonds7

About CID 59434890

CID 59434890 (PubChem CID 59434890) has the molecular formula C23H19MoN3O5+ and a molecular weight of 513.36 g/mol.

Molecular Properties

Compound NameCID 59434890
PubChem CID59434890
Molecular FormulaC23H19MoN3O5+
Molecular Weight513.36 g/mol
Exact Mass515.04
IUPAC Name—
SMILESO=C(O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)cc1.[C-]=O.[C-]=O.[C-]=O.[Mo+4]
InChIInChI=1S/C20H19N3O2.3CO.Mo/c24-20(25)17-9-7-16(8-10-17)13-23(14-18-5-1-3-11-21-18)15-19-6-2-4-12-22-19;3*1-2;/h1-12H,13-15H2,(H,24,25);;;;/q;3*-1;+4
InChIKeyZQSAGOZIZSOMIK-UHFFFAOYSA-N
XLogP2.18
TPSA117.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.36
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 59434890?
The IUPAC name of CID 59434890 (CID 59434890) is not available.
What is the SMILES notation for CID 59434890?
The canonical SMILES for CID 59434890 is O=C(O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)cc1.[C-]=O.[C-]=O.[C-]=O.[Mo+4].
What is the InChIKey of CID 59434890?
The InChIKey is ZQSAGOZIZSOMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2.3CO.Mo/c24-20(25)17-9-7-16(8-10-17)13-23(14-18-5-1-3-11-21-18)15-19-6-2-4-12-22-19;3*1-2;/h1-12H,13-15H2,(H,24,25);;;;/q;3*-1;+4.
What are the key properties of CID 59434890?
CID 59434890 has a molecular weight of 513.36 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59434890 is sourced from PubChem (CID 59434890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).