CID 159087264

C107H154AlCl3LiN20O17 — CID 159087264

About CID 159087264

CID 159087264 (PubChem CID 159087264) has the molecular formula C107H154AlCl3LiN20O17 and a molecular weight of 2132.81 g/mol.

Molecular Properties

• Compound Name: CID 159087264
• PubChem CID: 159087264
• Molecular Formula: C107H154AlCl3LiN20O17
• Molecular Weight: 2132.81 g/mol
• Exact Mass: 2130.08
• IUPAC Name: —
• SMILES: C1CCOC1.C=C/C(N)=C(N)\C=C\C(=O)OCC.CCOC(O)c1ccc2c(c1)CC(=O)N2.CCOCCNCCCNc1nc2cc(CO)ccc2n1Cc1nc(C)ccc1O.Cc1ccc(O)c(CCl)n1.Cc1ccc(O)c(CN2/C(=N/CCCN3CCOCC3)NC3C=CC(CO)=CC32)n1.Cl.NCCCN1CCOCC1.OCc1ccc2c(c1)C/C(=N\CCCN1CCOCC1)N2.OCc1ccc2c(c1)CC(Cl)=N2.[Al].[H-].[Li+]
• InChI: InChI=1S/2C22H31N5O3.C16H23N3O2.C11H13NO3.C9H8ClNO.C9H14N2O2.C7H8ClNO.C7H16N2O.C4H8O.Al.ClH.Li.H/c1-16-3-6-21(29)19(24-16)14-27-20-13-17(15-28)4-5-18(20)25-22(27)23-7-2-8-26-9-11-30-12-10-26;1-3-30-12-11-23-9-4-10-24-22-26-18-13-17(15-28)6-7-20(18)27(22)14-19-21(29)8-5-16(2)25-19;20-12-13-2-3-15-14(10-13)11-16(18-15)17-4-1-5-19-6-8-21-9-7-19;1-2-15-11(14)7-3-4-9-8(5-7)6-10(13)12-9;10-9-4-7-3-6(5-12)1-2-8(7)11-9;1-3-7(10)8(11)5-6-9(12)13-4-2;1-5-2-3-7(10)6(4-8)9-5;8-2-1-3-9-4-6-10-7-5-9;1-2-4-5-3-1;;;;/h3-6,13,18,20,28-29H,2,7-12,14-15H2,1H3,(H,23,25);5-8,13,23,28-29H,3-4,9-12,14-15H2,1-2H3,(H,24,26);2-3,10,20H,1,4-9,11-12H2,(H,17,18);3-5,11,14H,2,6H2,1H3,(H,12,13);1-3,12H,4-5H2;3,5-6H,1,4,10-11H2,2H3;2-3,10H,4H2,1H3;1-8H2;1-4H2;;1H;;/q;;;;;;;;;;;+1;-1/b;;;;;6-5+,8-7-
• InChIKey: MUDLSWHDXIMBTA-ZMGOWPNLSA-N
• XLogP: 7.58
• TPSA: 505.33 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 33
• Rotatable Bonds: 36
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2132.81
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159087264?

The IUPAC name of CID 159087264 (CID 159087264) is not available.

What is the SMILES notation for CID 159087264?

The canonical SMILES for CID 159087264 is C1CCOC1.C=C/C(N)=C(N)\C=C\C(=O)OCC.CCOC(O)c1ccc2c(c1)CC(=O)N2.CCOCCNCCCNc1nc2cc(CO)ccc2n1Cc1nc(C)ccc1O.Cc1ccc(O)c(CCl)n1.Cc1ccc(O)c(CN2/C(=N/CCCN3CCOCC3)NC3C=CC(CO)=CC32)n1.Cl.NCCCN1CCOCC1.OCc1ccc2c(c1)C/C(=N\CCCN1CCOCC1)N2.OCc1ccc2c(c1)CC(Cl)=N2.[Al].[H-].[Li+].

What is the InChIKey of CID 159087264?

The InChIKey is MUDLSWHDXIMBTA-ZMGOWPNLSA-N. The full InChI is InChI=1S/2C22H31N5O3.C16H23N3O2.C11H13NO3.C9H8ClNO.C9H14N2O2.C7H8ClNO.C7H16N2O.C4H8O.Al.ClH.Li.H/c1-16-3-6-21(29)19(24-16)14-27-20-13-17(15-28)4-5-18(20)25-22(27)23-7-2-8-26-9-11-30-12-10-26;1-3-30-12-11-23-9-4-10-24-22-26-18-13-17(15-28)6-7-20(18)27(22)14-19-21(29)8-5-16(2)25-19;20-12-13-2-3-15-14(10-13)11-16(18-15)17-4-1-5-19-6-8-21-9-7-19;1-2-15-11(14)7-3-4-9-8(5-7)6-10(13)12-9;10-9-4-7-3-6(5-12)1-2-8(7)11-9;1-3-7(10)8(11)5-6-9(12)13-4-2;1-5-2-3-7(10)6(4-8)9-5;8-2-1-3-9-4-6-10-7-5-9;1-2-4-5-3-1;;;;/h3-6,13,18,20,28-29H,2,7-12,14-15H2,1H3,(H,23,25);5-8,13,23,28-29H,3-4,9-12,14-15H2,1-2H3,(H,24,26);2-3,10,20H,1,4-9,11-12H2,(H,17,18);3-5,11,14H,2,6H2,1H3,(H,12,13);1-3,12H,4-5H2;3,5-6H,1,4,10-11H2,2H3;2-3,10H,4H2,1H3;1-8H2;1-4H2;;1H;;/q;;;;;;;;;;;+1;-1/b;;;;;6-5+,8-7-;;;;;;;.

What are the key properties of CID 159087264?

CID 159087264 has a molecular weight of 2132.81 g/mol, XLogP of 7.58, 36 rotatable bonds, 16 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159087264 is sourced from PubChem (CID 159087264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).