CID 159648319

C84H109BBr4Cl4N12NaO21 — CID 159648319

About CID 159648319

CID 159648319 (PubChem CID 159648319) has the molecular formula C84H109BBr4Cl4N12NaO21 and a molecular weight of 2118.09 g/mol.

Molecular Properties

• Compound Name: CID 159648319
• PubChem CID: 159648319
• Molecular Formula: C84H109BBr4Cl4N12NaO21
• Molecular Weight: 2118.09 g/mol
• Exact Mass: 2111.33
• IUPAC Name: —
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H](O)[C@H]1C[C@@H](O)Cn1cnc2cc(Br)c(Cl)cc2c1=O.CC(C)(C)OC(=O)N1CCC[C@H](O)[C@H]1C[C@H](O)Cn1cnc2cc(Br)c(Cl)cc2c1=O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O.O=c1c2cc(Cl)c(Br)cc2ncn1C[C@H](O)C[C@H]1NCCC[C@@H]1O.[B].[H-].[Na+]
• InChI: InChI=1S/2C21H27BrClN3O5.C16H19BrClN3O3.C16H17BrClN3O3.C10H18O5.B.Na.H/c2*1-21(2,3)31-20(30)26-6-4-5-18(28)17(26)7-12(27)10-25-11-24-16-9-14(22)15(23)8-13(16)19(25)29;2*17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;;;/h2*8-9,11-12,17-18,27-28H,4-7,10H2,1-3H3;5-6,8-9,14-15,19,22-23H,1-4,7H2;5-6,8,14-15,19,23H,1-4,7H2;1-6H3;;;/q;;;;;;+1;-1/t12-,17+,18-;12-,17-,18+;9-,14-,15+;14-,15+;;;;/m0111..../s1
• InChIKey: GLWWYOGURXMOBX-IKRUFVDTSA-N
• XLogP: 9.82
• TPSA: 443.21 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 16
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2118.09
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159648319?

The IUPAC name of CID 159648319 (CID 159648319) is not available.

What is the SMILES notation for CID 159648319?

The canonical SMILES for CID 159648319 is CC(C)(C)OC(=O)N1CCC[C@H](O)[C@H]1C[C@@H](O)Cn1cnc2cc(Br)c(Cl)cc2c1=O.CC(C)(C)OC(=O)N1CCC[C@H](O)[C@H]1C[C@H](O)Cn1cnc2cc(Br)c(Cl)cc2c1=O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O.O=c1c2cc(Cl)c(Br)cc2ncn1C[C@H](O)C[C@H]1NCCC[C@@H]1O.[B].[H-].[Na+].

What is the InChIKey of CID 159648319?

The InChIKey is GLWWYOGURXMOBX-IKRUFVDTSA-N. The full InChI is InChI=1S/2C21H27BrClN3O5.C16H19BrClN3O3.C16H17BrClN3O3.C10H18O5.B.Na.H/c2*1-21(2,3)31-20(30)26-6-4-5-18(28)17(26)7-12(27)10-25-11-24-16-9-14(22)15(23)8-13(16)19(25)29;2*17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;;;/h2*8-9,11-12,17-18,27-28H,4-7,10H2,1-3H3;5-6,8-9,14-15,19,22-23H,1-4,7H2;5-6,8,14-15,19,23H,1-4,7H2;1-6H3;;;/q;;;;;;+1;-1/t12-,17+,18-;12-,17-,18+;9-,14-,15+;14-,15+;;;;/m0111..../s1.

What are the key properties of CID 159648319?

CID 159648319 has a molecular weight of 2118.09 g/mol, XLogP of 9.82, 16 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159648319 is sourced from PubChem (CID 159648319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).