CID 159416864

C100H123BrClFN12O26 — CID 159416864

About CID 159416864

CID 159416864 (PubChem CID 159416864) has the molecular formula C100H123BrClFN12O26 and a molecular weight of 2047.51 g/mol.

Molecular Properties

• Compound Name: CID 159416864
• PubChem CID: 159416864
• Molecular Formula: C100H123BrClFN12O26
• Molecular Weight: 2047.51 g/mol
• Exact Mass: 2044.77
• IUPAC Name: —
• SMILES: C#CCOC1CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCC(OCC#Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.CC(C)(C)OC(=O)N1CCC(OCCCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.Cl.O=C1CCC(N2C(=O)c3cccc(Br)c3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3cccc(CCCOC4CCNCC4)c3C2=O)C(=O)N1.[3H]C.[3H]F
• InChI: InChI=1S/C26H33N3O7.C26H29N3O7.C21H25N3O5.C13H9BrN2O4.C13H21NO3.CH4.ClH.FH/c2*1-26(2,3)36-25(34)28-13-11-17(12-14-28)35-15-5-7-16-6-4-8-18-21(16)24(33)29(23(18)32)19-9-10-20(30)27-22(19)31;25-17-7-6-16(19(26)23-17)24-20(27)15-5-1-3-13(18(15)21(24)28)4-2-12-29-14-8-10-22-11-9-14;14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18;1-5-10-16-11-6-8-14(9-7-11)12(15)17-13(2,3)4;;;/h4,6,8,17,19H,5,7,9-15H2,1-3H3,(H,27,30,31);4,6,8,17,19H,9-15H2,1-3H3,(H,27,30,31);1,3,5,14,16,22H,2,4,6-12H2,(H,23,25,26);1-3,8H,4-5H2,(H,15,17,18);1,11H,6-10H2,2-4H3;1H4;2*1H/i;;;;;1T;;/hT
• InChIKey: LEFMVQMLMMNFSO-ICWMDSKISA-N
• XLogP: 9.18
• TPSA: 471.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2047.51
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159416864?

The IUPAC name of CID 159416864 (CID 159416864) is not available.

What is the SMILES notation for CID 159416864?

The canonical SMILES for CID 159416864 is C#CCOC1CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCC(OCC#Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.CC(C)(C)OC(=O)N1CCC(OCCCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.Cl.O=C1CCC(N2C(=O)c3cccc(Br)c3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3cccc(CCCOC4CCNCC4)c3C2=O)C(=O)N1.[3H]C.[3H]F.

What is the InChIKey of CID 159416864?

The InChIKey is LEFMVQMLMMNFSO-ICWMDSKISA-N. The full InChI is InChI=1S/C26H33N3O7.C26H29N3O7.C21H25N3O5.C13H9BrN2O4.C13H21NO3.CH4.ClH.FH/c2*1-26(2,3)36-25(34)28-13-11-17(12-14-28)35-15-5-7-16-6-4-8-18-21(16)24(33)29(23(18)32)19-9-10-20(30)27-22(19)31;25-17-7-6-16(19(26)23-17)24-20(27)15-5-1-3-13(18(15)21(24)28)4-2-12-29-14-8-10-22-11-9-14;14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18;1-5-10-16-11-6-8-14(9-7-11)12(15)17-13(2,3)4;;;/h4,6,8,17,19H,5,7,9-15H2,1-3H3,(H,27,30,31);4,6,8,17,19H,9-15H2,1-3H3,(H,27,30,31);1,3,5,14,16,22H,2,4,6-12H2,(H,23,25,26);1-3,8H,4-5H2,(H,15,17,18);1,11H,6-10H2,2-4H3;1H4;2*1H/i;;;;;1T;;/hT.

What are the key properties of CID 159416864?

CID 159416864 has a molecular weight of 2047.51 g/mol, XLogP of 9.18, 18 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159416864 is sourced from PubChem (CID 159416864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).