CID 158068027

C86H135B2ClF16KN14NaO17S2+ — CID 158068027

About CID 158068027

CID 158068027 (PubChem CID 158068027) has the molecular formula C86H135B2ClF16KN14NaO17S2+ and a molecular weight of 2124.37 g/mol.

Molecular Properties

• Compound Name: CID 158068027
• PubChem CID: 158068027
• Molecular Formula: C86H135B2ClF16KN14NaO17S2+
• Molecular Weight: 2124.37 g/mol
• Exact Mass: 2122.87
• IUPAC Name: —
• SMILES: C1CCNC1.CC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CCC(=O)C(F)(F)C1.CC(C)(C)OC(=O)N1CCC(N2CCCC2)C(F)(F)C1.CC[NH+]1CCC(N2CCCC2)C(F)(F)C1.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(N5CCCC5)C(F)(F)C4)c(C)sc23)cc1NS(C)(=O)=O.FB(F)CCl.FC1(F)CCCCC1N1CCCC1.O=C(O)C(F)(F)F.[B-]OC(C)=O.[F-].[K+].[Na+]
• InChI: InChI=1S/C28H37F2N7O4S2.C14H24F2N2O2.C11H20F2N2.C10H15F2NO3.C10H17F2N.C4H9N.C4H6O4.C2H3BO2.C2HF3O2.CH2BClF2.FH.K.Na/c1-18-20(16-35-9-6-22(28(29,30)17-35)36-7-4-5-8-36)24-25(42-18)23(32-27(33-24)37-10-12-41-13-11-37)19-14-21(34-43(3,38)39)26(40-2)31-15-19;1-13(2,3)20-12(19)18-9-6-11(14(15,16)10-18)17-7-4-5-8-17;1-2-14-8-5-10(11(12,13)9-14)15-6-3-4-7-15;1-9(2,3)16-8(15)13-5-4-7(14)10(11,12)6-13;11-10(12)6-2-1-5-9(10)13-7-3-4-8-13;1-2-4-5-3-1;1-3(5)7-8-4(2)6;1-2(4)5-3;3-2(4,5)1(6)7;3-1-2(4)5;;;/h14-15,22,34H,4-13,16-17H2,1-3H3;11H,4-10H2,1-3H3;10H,2-9H2,1H3;4-6H2,1-3H3;9H,1-8H2;5H,1-4H2;1-2H3;1H3;(H,6,7);1H2;1H;;/q;;;;;;;-1;;;;2*+1
• InChIKey: FBPVJWZLSOYZLL-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 331.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 13
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2124.37
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158068027?

The IUPAC name of CID 158068027 (CID 158068027) is not available.

What is the SMILES notation for CID 158068027?

The canonical SMILES for CID 158068027 is C1CCNC1.CC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CCC(=O)C(F)(F)C1.CC(C)(C)OC(=O)N1CCC(N2CCCC2)C(F)(F)C1.CC[NH+]1CCC(N2CCCC2)C(F)(F)C1.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(N5CCCC5)C(F)(F)C4)c(C)sc23)cc1NS(C)(=O)=O.FB(F)CCl.FC1(F)CCCCC1N1CCCC1.O=C(O)C(F)(F)F.[B-]OC(C)=O.[F-].[K+].[Na+].

What is the InChIKey of CID 158068027?

The InChIKey is FBPVJWZLSOYZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2N7O4S2.C14H24F2N2O2.C11H20F2N2.C10H15F2NO3.C10H17F2N.C4H9N.C4H6O4.C2H3BO2.C2HF3O2.CH2BClF2.FH.K.Na/c1-18-20(16-35-9-6-22(28(29,30)17-35)36-7-4-5-8-36)24-25(42-18)23(32-27(33-24)37-10-12-41-13-11-37)19-14-21(34-43(3,38)39)26(40-2)31-15-19;1-13(2,3)20-12(19)18-9-6-11(14(15,16)10-18)17-7-4-5-8-17;1-2-14-8-5-10(11(12,13)9-14)15-6-3-4-7-15;1-9(2,3)16-8(15)13-5-4-7(14)10(11,12)6-13;11-10(12)6-2-1-5-9(10)13-7-3-4-8-13;1-2-4-5-3-1;1-3(5)7-8-4(2)6;1-2(4)5-3;3-2(4,5)1(6)7;3-1-2(4)5;;;/h14-15,22,34H,4-13,16-17H2,1-3H3;11H,4-10H2,1-3H3;10H,2-9H2,1H3;4-6H2,1-3H3;9H,1-8H2;5H,1-4H2;1-2H3;1H3;(H,6,7);1H2;1H;;/q;;;;;;;-1;;;;2*+1.

What are the key properties of CID 158068027?

CID 158068027 has a molecular weight of 2124.37 g/mol, XLogP of 4.06, 13 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158068027 is sourced from PubChem (CID 158068027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).