CID 161416225

C31H41BN2NaO7S2 — CID 161416225

IUPAC—
SMILESC.Cc1nc(COc2ccc(CC(=O)O)cc2)cs1.Cc1nc(COc2ccc(CCO)cc2)cs1.O.[B].[CH-]1CCCO1.[Na+]
InChIInChI=1S/C13H13NO3S.C13H15NO2S.C4H7O.CH4.B.Na.H2O/c1-9-14-11(8-18-9)7-17-12-4-2-10(3-5-12)6-13(15)16;1-10-14-12(9-17-10)8-16-13-4-2-11(3-5-13)6-7-15;1-2-4-5-3-1;;;;/h2-5,8H,6-7H2,1H3,(H,15,16);2-5,9,15H,6-8H2,1H3;3H,1-2,4H2;1H4;;;1H2/q;;-1;;;+1;
InChIKeyJSFAQWPHYXFHPU-UHFFFAOYSA-N
MW651.61 g/mol
LogP2.62
Rot. Bonds10

About CID 161416225

CID 161416225 (PubChem CID 161416225) has the molecular formula C31H41BN2NaO7S2 and a molecular weight of 651.61 g/mol.

Molecular Properties

Compound NameCID 161416225
PubChem CID161416225
Molecular FormulaC31H41BN2NaO7S2
Molecular Weight651.61 g/mol
Exact Mass651.23
IUPAC Name—
SMILESC.Cc1nc(COc2ccc(CC(=O)O)cc2)cs1.Cc1nc(COc2ccc(CCO)cc2)cs1.O.[B].[CH-]1CCCO1.[Na+]
InChIInChI=1S/C13H13NO3S.C13H15NO2S.C4H7O.CH4.B.Na.H2O/c1-9-14-11(8-18-9)7-17-12-4-2-10(3-5-12)6-13(15)16;1-10-14-12(9-17-10)8-16-13-4-2-11(3-5-13)6-7-15;1-2-4-5-3-1;;;;/h2-5,8H,6-7H2,1H3,(H,15,16);2-5,9,15H,6-8H2,1H3;3H,1-2,4H2;1H4;;;1H2/q;;-1;;;+1;
InChIKeyJSFAQWPHYXFHPU-UHFFFAOYSA-N
XLogP2.62
TPSA142.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.61
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161416225?
The IUPAC name of CID 161416225 (CID 161416225) is not available.
What is the SMILES notation for CID 161416225?
The canonical SMILES for CID 161416225 is C.Cc1nc(COc2ccc(CC(=O)O)cc2)cs1.Cc1nc(COc2ccc(CCO)cc2)cs1.O.[B].[CH-]1CCCO1.[Na+].
What is the InChIKey of CID 161416225?
The InChIKey is JSFAQWPHYXFHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S.C13H15NO2S.C4H7O.CH4.B.Na.H2O/c1-9-14-11(8-18-9)7-17-12-4-2-10(3-5-12)6-13(15)16;1-10-14-12(9-17-10)8-16-13-4-2-11(3-5-13)6-7-15;1-2-4-5-3-1;;;;/h2-5,8H,6-7H2,1H3,(H,15,16);2-5,9,15H,6-8H2,1H3;3H,1-2,4H2;1H4;;;1H2/q;;-1;;;+1;.
What are the key properties of CID 161416225?
CID 161416225 has a molecular weight of 651.61 g/mol, XLogP of 2.62, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161416225 is sourced from PubChem (CID 161416225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).