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 Name	CID 158590494
PubChem CID	158590494
Molecular Formula	C63H88BCl6MgN11NaO8
Molecular Weight	1398.29 g/mol
Exact Mass	1394.48
IUPAC Name	—
SMILES	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+]
InChI	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;29-7-2-1-6(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;61H4;;1H;;;/q;;;;;-1;;;;;;;;;;+2;+1;-1/p-1
InChIKey	JKKOGSWNMAEMIT-UHFFFAOYSA-M
XLogP	10.17
TPSA	220.10 Å²
H-Bond Donors	3
H-Bond Acceptors	17
Rotatable Bonds	8
Heavy Atoms	91
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1398.29
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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'}

Related Compounds

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).