CID 159093222

C30H29BBr2N4NaO6 — CID 159093222

IUPAC—
SMILESCCOC(=O)c1nn(-c2cccc(Br)c2)c2c1CCC2=O.CCOC(=O)c1nn(-c2cccc(Br)c2)c2c1CCC2O.[B].[H-].[Na+]
InChIInChI=1S/C15H15BrN2O3.C15H13BrN2O3.B.Na.H/c2*1-2-21-15(20)13-11-6-7-12(19)14(11)18(17-13)10-5-3-4-9(16)8-10;;;/h3-5,8,12,19H,2,6-7H2,1H3;3-5,8H,2,6-7H2,1H3;;;/q;;;+1;-1
InChIKeyVWYPADQITZAEPZ-UHFFFAOYSA-N
MW735.19 g/mol
LogP2.47
Rot. Bonds6

About CID 159093222

CID 159093222 (PubChem CID 159093222) has the molecular formula C30H29BBr2N4NaO6 and a molecular weight of 735.19 g/mol.

Molecular Properties

Compound NameCID 159093222
PubChem CID159093222
Molecular FormulaC30H29BBr2N4NaO6
Molecular Weight735.19 g/mol
Exact Mass733.04
IUPAC Name—
SMILESCCOC(=O)c1nn(-c2cccc(Br)c2)c2c1CCC2=O.CCOC(=O)c1nn(-c2cccc(Br)c2)c2c1CCC2O.[B].[H-].[Na+]
InChIInChI=1S/C15H15BrN2O3.C15H13BrN2O3.B.Na.H/c2*1-2-21-15(20)13-11-6-7-12(19)14(11)18(17-13)10-5-3-4-9(16)8-10;;;/h3-5,8,12,19H,2,6-7H2,1H3;3-5,8H,2,6-7H2,1H3;;;/q;;;+1;-1
InChIKeyVWYPADQITZAEPZ-UHFFFAOYSA-N
XLogP2.47
TPSA125.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.19
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of CID 159093222?
The IUPAC name of CID 159093222 (CID 159093222) is not available.
What is the SMILES notation for CID 159093222?
The canonical SMILES for CID 159093222 is CCOC(=O)c1nn(-c2cccc(Br)c2)c2c1CCC2=O.CCOC(=O)c1nn(-c2cccc(Br)c2)c2c1CCC2O.[B].[H-].[Na+].
What is the InChIKey of CID 159093222?
The InChIKey is VWYPADQITZAEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3.C15H13BrN2O3.B.Na.H/c2*1-2-21-15(20)13-11-6-7-12(19)14(11)18(17-13)10-5-3-4-9(16)8-10;;;/h3-5,8,12,19H,2,6-7H2,1H3;3-5,8H,2,6-7H2,1H3;;;/q;;;+1;-1.
What are the key properties of CID 159093222?
CID 159093222 has a molecular weight of 735.19 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159093222 is sourced from PubChem (CID 159093222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).