CID 161404318

C122H129Cl6F40KN33Na2O27PS2 — CID 161404318

About CID 161404318

CID 161404318 (PubChem CID 161404318) has the molecular formula C122H129Cl6F40KN33Na2O27PS2 and a molecular weight of 3642.40 g/mol.

Molecular Properties

• Compound Name: CID 161404318
• PubChem CID: 161404318
• Molecular Formula: C122H129Cl6F40KN33Na2O27PS2
• Molecular Weight: 3642.40 g/mol
• Exact Mass: 3637.58
• IUPAC Name: —
• SMILES: CC(=O)Nc1c(F)cc(C(F)(F)F)cc1[N+](=O)[O-].CC(=O)Nc1ccc(C(F)(F)F)cc1F.CC(=O)OC(C)=O.CCOC(=O)C(=O)OCC.CCOC(OCC)OCC.CN1CCN(c2nc3c(F)cc(C(F)(F)F)cc3n3cnnc23)CC1.CN1CCN(c2nc3c(F)cc(C(F)(F)F)cc3nc2Cl)CC1.CN1CCN(c2nc3c(F)cc(C(F)(F)F)cc3nc2NN)CC1.CN1CCNCC1.Fc1cc(C(F)(F)F)cc2nc(Cl)c(Cl)nc12.NN.Nc1c(F)cc(C(F)(F)F)cc1[N+](=O)[O-].Nc1cc(C(F)(F)F)cc(F)c1N.Nc1ccc(C(F)(F)F)cc1F.O=P(Cl)(Cl)Cl.O=S(=O)=S(=O)=O.O=c1[nH]c2cc(C(F)(F)F)cc(F)c2[nH]c1=O.ONOO.[K+].[Na][Na].[OH-]
• InChI: InChI=1S/C15H14F4N6.C14H13ClF4N4.C14H16F4N6.C9H2Cl2F4N2.C9H6F4N2O3.C9H4F4N2O2.C9H7F4NO.C7H4F4N2O2.C7H6F4N2.C7H5F4N.C7H16O3.C6H10O4.C5H12N2.C4H6O3.Cl3OP.K.H4N2.H3NO3.2Na.O4S2.H2O/c1-23-2-4-24(5-3-23)13-14-22-20-8-25(14)11-7-9(15(17,18)19)6-10(16)12(11)21-13;1-22-2-4-23(5-3-22)13-12(15)20-10-7-8(14(17,18)19)6-9(16)11(10)21-13;1-23-2-4-24(5-3-23)13-12(22-19)20-10-7-8(14(16,17)18)6-9(15)11(10)21-13;10-7-8(11)17-6-4(12)1-3(9(13,14)15)2-5(6)16-7;1-4(16)14-8-6(10)2-5(9(11,12)13)3-7(8)15(17)18;10-4-1-3(9(11,12)13)2-5-6(4)15-8(17)7(16)14-5;1-5(15)14-8-3-2-6(4-7(8)10)9(11,12)13;8-4-1-3(7(9,10)11)2-5(6(4)12)13(14)15;8-4-1-3(7(9,10)11)2-5(12)6(4)13;8-5-3-4(7(9,10)11)1-2-6(5)12;1-4-8-7(9-5-2)10-6-3;1-3-9-5(7)6(8)10-4-2;1-7-4-2-6-3-5-7;1-3(5)7-4(2)6;1-5(2,3)4;;1-2;2-1-4-3;;;1-5(2)6(3)4;/h6-8H,2-5H2,1H3;6-7H,2-5H2,1H3;6-7H,2-5,19H2,1H3,(H,20,22);1-2H;2-3H,1H3,(H,14,16);1-2H,(H,14,16)(H,15,17);2-4H,1H3,(H,14,15);1-2H,12H2;1-2H,12-13H2;1-3H,12H2;7H,4-6H2,1-3H3;3-4H2,1-2H3;6H,2-5H2,1H3;1-2H3;;;1-2H2;1-3H;;;;1H2/q;;;;;;;;;;;;;;;+1;;;;;;/p-1
• InChIKey: VUQFKBLAAAJCBF-UHFFFAOYSA-M
• XLogP: 21.79
• TPSA: 860.23 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 54
• Rotatable Bonds: 17
• Heavy Atoms: 234
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3642.40
LogP ≤ 5	21.79
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	54

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 161404318?

The IUPAC name of CID 161404318 (CID 161404318) is not available.

What is the SMILES notation for CID 161404318?

The canonical SMILES for CID 161404318 is CC(=O)Nc1c(F)cc(C(F)(F)F)cc1[N+](=O)[O-].CC(=O)Nc1ccc(C(F)(F)F)cc1F.CC(=O)OC(C)=O.CCOC(=O)C(=O)OCC.CCOC(OCC)OCC.CN1CCN(c2nc3c(F)cc(C(F)(F)F)cc3n3cnnc23)CC1.CN1CCN(c2nc3c(F)cc(C(F)(F)F)cc3nc2Cl)CC1.CN1CCN(c2nc3c(F)cc(C(F)(F)F)cc3nc2NN)CC1.CN1CCNCC1.Fc1cc(C(F)(F)F)cc2nc(Cl)c(Cl)nc12.NN.Nc1c(F)cc(C(F)(F)F)cc1[N+](=O)[O-].Nc1cc(C(F)(F)F)cc(F)c1N.Nc1ccc(C(F)(F)F)cc1F.O=P(Cl)(Cl)Cl.O=S(=O)=S(=O)=O.O=c1[nH]c2cc(C(F)(F)F)cc(F)c2[nH]c1=O.ONOO.[K+].[Na][Na].[OH-].

What is the InChIKey of CID 161404318?

The InChIKey is VUQFKBLAAAJCBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14F4N6.C14H13ClF4N4.C14H16F4N6.C9H2Cl2F4N2.C9H6F4N2O3.C9H4F4N2O2.C9H7F4NO.C7H4F4N2O2.C7H6F4N2.C7H5F4N.C7H16O3.C6H10O4.C5H12N2.C4H6O3.Cl3OP.K.H4N2.H3NO3.2Na.O4S2.H2O/c1-23-2-4-24(5-3-23)13-14-22-20-8-25(14)11-7-9(15(17,18)19)6-10(16)12(11)21-13;1-22-2-4-23(5-3-22)13-12(15)20-10-7-8(14(17,18)19)6-9(16)11(10)21-13;1-23-2-4-24(5-3-23)13-12(22-19)20-10-7-8(14(16,17)18)6-9(15)11(10)21-13;10-7-8(11)17-6-4(12)1-3(9(13,14)15)2-5(6)16-7;1-4(16)14-8-6(10)2-5(9(11,12)13)3-7(8)15(17)18;10-4-1-3(9(11,12)13)2-5-6(4)15-8(17)7(16)14-5;1-5(15)14-8-3-2-6(4-7(8)10)9(11,12)13;8-4-1-3(7(9,10)11)2-5(6(4)12)13(14)15;8-4-1-3(7(9,10)11)2-5(12)6(4)13;8-5-3-4(7(9,10)11)1-2-6(5)12;1-4-8-7(9-5-2)10-6-3;1-3-9-5(7)6(8)10-4-2;1-7-4-2-6-3-5-7;1-3(5)7-4(2)6;1-5(2,3)4;;1-2;2-1-4-3;;;1-5(2)6(3)4;/h6-8H,2-5H2,1H3;6-7H,2-5H2,1H3;6-7H,2-5,19H2,1H3,(H,20,22);1-2H;2-3H,1H3,(H,14,16);1-2H,(H,14,16)(H,15,17);2-4H,1H3,(H,14,15);1-2H,12H2;1-2H,12-13H2;1-3H,12H2;7H,4-6H2,1-3H3;3-4H2,1-2H3;6H,2-5H2,1H3;1-2H3;;;1-2H2;1-3H;;;;1H2/q;;;;;;;;;;;;;;;+1;;;;;;/p-1.

What are the key properties of CID 161404318?

CID 161404318 has a molecular weight of 3642.40 g/mol, XLogP of 21.79, 17 rotatable bonds, 16 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161404318 is sourced from PubChem (CID 161404318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).