CID 160868175

C111H164BBrCl2LiMgN18O13 — CID 160868175

About CID 160868175

CID 160868175 (PubChem CID 160868175) has the molecular formula C111H164BBrCl2LiMgN18O13 and a molecular weight of 2151.51 g/mol.

Molecular Properties

• Compound Name: CID 160868175
• PubChem CID: 160868175
• Molecular Formula: C111H164BBrCl2LiMgN18O13
• Molecular Weight: 2151.51 g/mol
• Exact Mass: 2148.14
• IUPAC Name: —
• SMILES: CC1=N[C@H](c2ccccc2)COC1=O.CCCCC[C@@](C)(N)CO.CCCCC[C@@]1(C)N[C@H](c2ccccc2)COC1=O.CCCCC[C@](C)(CO)N[C@@H](CO)c1ccccc1.CCCCC[C@](C)(CO)Nc1nc(N)nc2cccnc12.CCCCC[C@](C)(CO)Nc1nc(NCc2ccc(OC)cc2OC)nc2cccnc12.COc1ccc(CN)c(OC)c1.Clc1nc(Cl)c2ncccc2n1.[B].[Br-].[CH2-]CCCC.[H-].[Li+].[Mg+2]
• InChI: InChI=1S/C24H33N5O3.C16H23NO2.C16H27NO2.C15H23N5O.C11H11NO2.C9H13NO2.C8H19NO.C7H3Cl2N3.C5H11.B.BrH.Li.Mg.H/c1-5-6-7-12-24(2,16-30)29-22-21-19(9-8-13-25-21)27-23(28-22)26-15-17-10-11-18(31-3)14-20(17)32-4;1-3-4-8-11-16(2)15(18)19-12-14(17-16)13-9-6-5-7-10-13;1-3-4-8-11-16(2,13-19)17-15(12-18)14-9-6-5-7-10-14;1-3-4-5-8-15(2,10-21)20-13-12-11(7-6-9-17-12)18-14(16)19-13;1-8-11(13)14-7-10(12-8)9-5-3-2-4-6-9;1-11-8-4-3-7(6-10)9(5-8)12-2;1-3-4-5-6-8(2,9)7-10;8-6-5-4(2-1-3-10-5)11-7(9)12-6;1-3-5-4-2;;;;;/h8-11,13-14,30H,5-7,12,15-16H2,1-4H3,(H2,26,27,28,29);5-7,9-10,14,17H,3-4,8,11-12H2,1-2H3;5-7,9-10,15,17-19H,3-4,8,11-13H2,1-2H3;6-7,9,21H,3-5,8,10H2,1-2H3,(H3,16,18,19,20);2-6,10H,7H2,1H3;3-5H,6,10H2,1-2H3;10H,3-7,9H2,1-2H3;1-3H;1,3-5H2,2H3;;1H;;;/q;;;;;;;;-1;;;+1;+2;-1/p-1/t24-;14-,16+;15-,16+;15-;10-;;8-;;;;;;;/m10010.1......./s1
• InChIKey: BWIJNCAJMXRBIV-LPQOKWFZSA-M
• XLogP: 14.49
• TPSA: 457.25 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 31
• Rotatable Bonds: 44
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2151.51
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 160868175?

The IUPAC name of CID 160868175 (CID 160868175) is not available.

What is the SMILES notation for CID 160868175?

The canonical SMILES for CID 160868175 is CC1=N[C@H](c2ccccc2)COC1=O.CCCCC[C@@](C)(N)CO.CCCCC[C@@]1(C)N[C@H](c2ccccc2)COC1=O.CCCCC[C@](C)(CO)N[C@@H](CO)c1ccccc1.CCCCC[C@](C)(CO)Nc1nc(N)nc2cccnc12.CCCCC[C@](C)(CO)Nc1nc(NCc2ccc(OC)cc2OC)nc2cccnc12.COc1ccc(CN)c(OC)c1.Clc1nc(Cl)c2ncccc2n1.[B].[Br-].[CH2-]CCCC.[H-].[Li+].[Mg+2].

What is the InChIKey of CID 160868175?

The InChIKey is BWIJNCAJMXRBIV-LPQOKWFZSA-M. The full InChI is InChI=1S/C24H33N5O3.C16H23NO2.C16H27NO2.C15H23N5O.C11H11NO2.C9H13NO2.C8H19NO.C7H3Cl2N3.C5H11.B.BrH.Li.Mg.H/c1-5-6-7-12-24(2,16-30)29-22-21-19(9-8-13-25-21)27-23(28-22)26-15-17-10-11-18(31-3)14-20(17)32-4;1-3-4-8-11-16(2)15(18)19-12-14(17-16)13-9-6-5-7-10-13;1-3-4-8-11-16(2,13-19)17-15(12-18)14-9-6-5-7-10-14;1-3-4-5-8-15(2,10-21)20-13-12-11(7-6-9-17-12)18-14(16)19-13;1-8-11(13)14-7-10(12-8)9-5-3-2-4-6-9;1-11-8-4-3-7(6-10)9(5-8)12-2;1-3-4-5-6-8(2,9)7-10;8-6-5-4(2-1-3-10-5)11-7(9)12-6;1-3-5-4-2;;;;;/h8-11,13-14,30H,5-7,12,15-16H2,1-4H3,(H2,26,27,28,29);5-7,9-10,14,17H,3-4,8,11-12H2,1-2H3;5-7,9-10,15,17-19H,3-4,8,11-13H2,1-2H3;6-7,9,21H,3-5,8,10H2,1-2H3,(H3,16,18,19,20);2-6,10H,7H2,1H3;3-5H,6,10H2,1-2H3;10H,3-7,9H2,1-2H3;1-3H;1,3-5H2,2H3;;1H;;;/q;;;;;;;;-1;;;+1;+2;-1/p-1/t24-;14-,16+;15-,16+;15-;10-;;8-;;;;;;;/m10010.1......./s1.

What are the key properties of CID 160868175?

CID 160868175 has a molecular weight of 2151.51 g/mol, XLogP of 14.49, 44 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160868175 is sourced from PubChem (CID 160868175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).