CID 158590494

C63H88BCl6MgN11NaO8 — CID 158590494

IUPAC—
SMILESC.C.C.C.C.C.CCOC.CON(C)C(=O)c1ccc(Cl)c2cncn12.O=C(O)c1ccc(Cl)c2cncn12.O=Cc1ccc(Cl)c2cncn12.OC(c1ccc(Cl)c2cncn12)C1CCCCC1.OCc1ccc(Cl)c2cncn12.[B].[CH-]1CCCCC1.[Cl-].[H-].[Mg+2].[Na+]
InChIInChI=1S/C14H17ClN2O.C10H10ClN3O2.C8H5ClN2O2.C8H7ClN2O.C8H5ClN2O.C6H11.C3H8O.6CH4.B.ClH.Mg.Na.H/c15-11-6-7-12(17-9-16-8-13(11)17)14(18)10-4-2-1-3-5-10;1-13(16-2)10(15)8-4-3-7(11)9-5-12-6-14(8)9;9-5-1-2-6(8(12)13)11-4-10-3-7(5)11;2*9-7-2-1-6(4-12)11-5-10-3-8(7)11;1-2-4-6-5-3-1;1-3-4-2;;;;;;;;;;;/h6-10,14,18H,1-5H2;3-6H,1-2H3;1-4H,(H,12,13);1-3,5,12H,4H2;1-5H;1H,2-6H2;3H2,1-2H3;6*1H4;;1H;;;/q;;;;;-1;;;;;;;;;;+2;+1;-1/p-1
InChIKeyJKKOGSWNMAEMIT-UHFFFAOYSA-M
MW1398.29 g/mol
LogP10.17
Rot. Bonds8

About CID 158590494

CID 158590494 (PubChem CID 158590494) has the molecular formula C63H88BCl6MgN11NaO8 and a molecular weight of 1398.29 g/mol.

Molecular Properties

Compound NameCID 158590494
PubChem CID158590494
Molecular FormulaC63H88BCl6MgN11NaO8
Molecular Weight1398.29 g/mol
Exact Mass1394.48
IUPAC Name—
SMILESC.C.C.C.C.C.CCOC.CON(C)C(=O)c1ccc(Cl)c2cncn12.O=C(O)c1ccc(Cl)c2cncn12.O=Cc1ccc(Cl)c2cncn12.OC(c1ccc(Cl)c2cncn12)C1CCCCC1.OCc1ccc(Cl)c2cncn12.[B].[CH-]1CCCCC1.[Cl-].[H-].[Mg+2].[Na+]
InChIInChI=1S/C14H17ClN2O.C10H10ClN3O2.C8H5ClN2O2.C8H7ClN2O.C8H5ClN2O.C6H11.C3H8O.6CH4.B.ClH.Mg.Na.H/c15-11-6-7-12(17-9-16-8-13(11)17)14(18)10-4-2-1-3-5-10;1-13(16-2)10(15)8-4-3-7(11)9-5-12-6-14(8)9;9-5-1-2-6(8(12)13)11-4-10-3-7(5)11;2*9-7-2-1-6(4-12)11-5-10-3-8(7)11;1-2-4-6-5-3-1;1-3-4-2;;;;;;;;;;;/h6-10,14,18H,1-5H2;3-6H,1-2H3;1-4H,(H,12,13);1-3,5,12H,4H2;1-5H;1H,2-6H2;3H2,1-2H3;6*1H4;;1H;;;/q;;;;;-1;;;;;;;;;;+2;+1;-1/p-1
InChIKeyJKKOGSWNMAEMIT-UHFFFAOYSA-M
XLogP10.17
TPSA220.10 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001398.29
LogP ≤ 510.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158590494?
The IUPAC name of CID 158590494 (CID 158590494) is not available.
What is the SMILES notation for CID 158590494?
The canonical SMILES for CID 158590494 is C.C.C.C.C.C.CCOC.CON(C)C(=O)c1ccc(Cl)c2cncn12.O=C(O)c1ccc(Cl)c2cncn12.O=Cc1ccc(Cl)c2cncn12.OC(c1ccc(Cl)c2cncn12)C1CCCCC1.OCc1ccc(Cl)c2cncn12.[B].[CH-]1CCCCC1.[Cl-].[H-].[Mg+2].[Na+].
What is the InChIKey of CID 158590494?
The InChIKey is JKKOGSWNMAEMIT-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17ClN2O.C10H10ClN3O2.C8H5ClN2O2.C8H7ClN2O.C8H5ClN2O.C6H11.C3H8O.6CH4.B.ClH.Mg.Na.H/c15-11-6-7-12(17-9-16-8-13(11)17)14(18)10-4-2-1-3-5-10;1-13(16-2)10(15)8-4-3-7(11)9-5-12-6-14(8)9;9-5-1-2-6(8(12)13)11-4-10-3-7(5)11;2*9-7-2-1-6(4-12)11-5-10-3-8(7)11;1-2-4-6-5-3-1;1-3-4-2;;;;;;;;;;;/h6-10,14,18H,1-5H2;3-6H,1-2H3;1-4H,(H,12,13);1-3,5,12H,4H2;1-5H;1H,2-6H2;3H2,1-2H3;6*1H4;;1H;;;/q;;;;;-1;;;;;;;;;;+2;+1;-1/p-1.
What are the key properties of CID 158590494?
CID 158590494 has a molecular weight of 1398.29 g/mol, XLogP of 10.17, 8 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158590494 is sourced from PubChem (CID 158590494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).