CID 157230314

C52H68BBrCl4MgN8NaO9 — CID 157230314

IUPAC—
SMILESC.C.CCOC(=O)c1cc(OC)c(Cl)c2cncn12.COc1cc(C(O)C2CCCCC2)n2cncc2c1Cl.COc1cc(CO)n2cncc2c1Cl.COc1cc(OC)n2cncc2c1Cl.[B].[Br-].[CH-]1CCCCC1.[H-].[Mg+2].[Na+]
InChIInChI=1S/C15H19ClN2O2.C11H11ClN2O3.2C9H9ClN2O2.C6H11.2CH4.B.BrH.Mg.Na.H/c1-20-13-7-11(15(19)10-5-3-2-4-6-10)18-9-17-8-12(18)14(13)16;1-3-17-11(15)7-4-9(16-2)10(12)8-5-13-6-14(7)8;1-13-7-3-8(14-2)12-5-11-4-6(12)9(7)10;1-14-8-2-6(4-13)12-5-11-3-7(12)9(8)10;1-2-4-6-5-3-1;;;;;;;/h7-10,15,19H,2-6H2,1H3;4-6H,3H2,1-2H3;3-5H,1-2H3;2-3,5,13H,4H2,1H3;1H,2-6H2;2*1H4;;1H;;;/q;;;;-1;;;;;+2;+1;-1/p-1
InChIKeyJEAMOGPZHTUVBP-UHFFFAOYSA-M
MW1228.99 g/mol
LogP6.06
Rot. Bonds10

About CID 157230314

CID 157230314 (PubChem CID 157230314) has the molecular formula C52H68BBrCl4MgN8NaO9 and a molecular weight of 1228.99 g/mol.

Molecular Properties

Compound NameCID 157230314
PubChem CID157230314
Molecular FormulaC52H68BBrCl4MgN8NaO9
Molecular Weight1228.99 g/mol
Exact Mass1225.29
IUPAC Name—
SMILESC.C.CCOC(=O)c1cc(OC)c(Cl)c2cncn12.COc1cc(C(O)C2CCCCC2)n2cncc2c1Cl.COc1cc(CO)n2cncc2c1Cl.COc1cc(OC)n2cncc2c1Cl.[B].[Br-].[CH-]1CCCCC1.[H-].[Mg+2].[Na+]
InChIInChI=1S/C15H19ClN2O2.C11H11ClN2O3.2C9H9ClN2O2.C6H11.2CH4.B.BrH.Mg.Na.H/c1-20-13-7-11(15(19)10-5-3-2-4-6-10)18-9-17-8-12(18)14(13)16;1-3-17-11(15)7-4-9(16-2)10(12)8-5-13-6-14(7)8;1-13-7-3-8(14-2)12-5-11-4-6(12)9(7)10;1-14-8-2-6(4-13)12-5-11-3-7(12)9(8)10;1-2-4-6-5-3-1;;;;;;;/h7-10,15,19H,2-6H2,1H3;4-6H,3H2,1-2H3;3-5H,1-2H3;2-3,5,13H,4H2,1H3;1H,2-6H2;2*1H4;;1H;;;/q;;;;-1;;;;;+2;+1;-1/p-1
InChIKeyJEAMOGPZHTUVBP-UHFFFAOYSA-M
XLogP6.06
TPSA182.11 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001228.99
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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 157230314?
The IUPAC name of CID 157230314 (CID 157230314) is not available.
What is the SMILES notation for CID 157230314?
The canonical SMILES for CID 157230314 is C.C.CCOC(=O)c1cc(OC)c(Cl)c2cncn12.COc1cc(C(O)C2CCCCC2)n2cncc2c1Cl.COc1cc(CO)n2cncc2c1Cl.COc1cc(OC)n2cncc2c1Cl.[B].[Br-].[CH-]1CCCCC1.[H-].[Mg+2].[Na+].
What is the InChIKey of CID 157230314?
The InChIKey is JEAMOGPZHTUVBP-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19ClN2O2.C11H11ClN2O3.2C9H9ClN2O2.C6H11.2CH4.B.BrH.Mg.Na.H/c1-20-13-7-11(15(19)10-5-3-2-4-6-10)18-9-17-8-12(18)14(13)16;1-3-17-11(15)7-4-9(16-2)10(12)8-5-13-6-14(7)8;1-13-7-3-8(14-2)12-5-11-4-6(12)9(7)10;1-14-8-2-6(4-13)12-5-11-3-7(12)9(8)10;1-2-4-6-5-3-1;;;;;;;/h7-10,15,19H,2-6H2,1H3;4-6H,3H2,1-2H3;3-5H,1-2H3;2-3,5,13H,4H2,1H3;1H,2-6H2;2*1H4;;1H;;;/q;;;;-1;;;;;+2;+1;-1/p-1.
What are the key properties of CID 157230314?
CID 157230314 has a molecular weight of 1228.99 g/mol, XLogP of 6.06, 10 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157230314 is sourced from PubChem (CID 157230314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).