CID 158067325

C53H69BBrCl4MgN7NaO9 — CID 158067325

IUPAC—
SMILESC.C.CCOC(=O)c1cc(OC)c(Cl)c2cccn12.COc1cc(C(O)C2CCCCC2)n2cncc2c1Cl.COc1cc(CO)n2cncc2c1Cl.COc1cc(OC)n2cncc2c1Cl.[B].[Br-].[CH-]1CCCCC1.[H-].[Mg+2].[Na+]
InChIInChI=1S/C15H19ClN2O2.C12H12ClNO3.2C9H9ClN2O2.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;1-3-17-12(15)9-7-10(16-2)11(13)8-5-4-6-14(8)9;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;4-7H,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
InChIKeyWRRRRRZFFRTFTI-UHFFFAOYSA-M
MW1228.00 g/mol
LogP6.67
Rot. Bonds10

About CID 158067325

CID 158067325 (PubChem CID 158067325) has the molecular formula C53H69BBrCl4MgN7NaO9 and a molecular weight of 1228.00 g/mol.

Molecular Properties

Compound NameCID 158067325
PubChem CID158067325
Molecular FormulaC53H69BBrCl4MgN7NaO9
Molecular Weight1228.00 g/mol
Exact Mass1224.29
IUPAC Name—
SMILESC.C.CCOC(=O)c1cc(OC)c(Cl)c2cccn12.COc1cc(C(O)C2CCCCC2)n2cncc2c1Cl.COc1cc(CO)n2cncc2c1Cl.COc1cc(OC)n2cncc2c1Cl.[B].[Br-].[CH-]1CCCCC1.[H-].[Mg+2].[Na+]
InChIInChI=1S/C15H19ClN2O2.C12H12ClNO3.2C9H9ClN2O2.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;1-3-17-12(15)9-7-10(16-2)11(13)8-5-4-6-14(8)9;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;4-7H,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
InChIKeyWRRRRRZFFRTFTI-UHFFFAOYSA-M
XLogP6.67
TPSA169.22 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001228.00
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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 158067325?
The IUPAC name of CID 158067325 (CID 158067325) is not available.
What is the SMILES notation for CID 158067325?
The canonical SMILES for CID 158067325 is C.C.CCOC(=O)c1cc(OC)c(Cl)c2cccn12.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 158067325?
The InChIKey is WRRRRRZFFRTFTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19ClN2O2.C12H12ClNO3.2C9H9ClN2O2.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;1-3-17-12(15)9-7-10(16-2)11(13)8-5-4-6-14(8)9;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;4-7H,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 158067325?
CID 158067325 has a molecular weight of 1228.00 g/mol, XLogP of 6.67, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158067325 is sourced from PubChem (CID 158067325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).