CID 159867504

C43H57BrN2O6 — CID 159867504

About CID 159867504

CID 159867504 (PubChem CID 159867504) has the molecular formula C43H57BrN2O6 and a molecular weight of 779.85 g/mol.

Molecular Properties

• Compound Name: CID 159867504
• PubChem CID: 159867504
• Molecular Formula: C43H57BrN2O6
• Molecular Weight: 779.85 g/mol
• Exact Mass: 778.35
• IUPAC Name: —
• SMILES: BrCC1CC1.C.Cc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.Cc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)NCC[C@]314.[2H][2H]
• InChI: InChI=1S/C21H25NO3.C17H19NO3.C4H7Br.CH4.H2/c1-12-2-5-14-10-16-21(24)7-6-15(23)19-20(21,17(14)18(12)25-19)8-9-22(16)11-13-3-4-13;1-9-2-3-10-8-12-17(20)5-4-11(19)15-16(17,6-7-18-12)13(10)14(9)21-15;5-3-4-1-2-4;;/h2,5,13,16,19,24H,3-4,6-11H2,1H3;2-3,12,15,18,20H,4-8H2,1H3;4H,1-3H2;1H4;1H/t16-,19+,20+,21-;12-,15+,16+,17-;;;/m11.../s1/i;;;;1+1D
• InChIKey: NRXOBSWILZHXJU-KVEGWYGFSA-N
• XLogP: 5.81
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.85
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159867504?

The IUPAC name of CID 159867504 (CID 159867504) is not available.

What is the SMILES notation for CID 159867504?

The canonical SMILES for CID 159867504 is BrCC1CC1.C.Cc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.Cc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)NCC[C@]314.[2H][2H].

What is the InChIKey of CID 159867504?

The InChIKey is NRXOBSWILZHXJU-KVEGWYGFSA-N. The full InChI is InChI=1S/C21H25NO3.C17H19NO3.C4H7Br.CH4.H2/c1-12-2-5-14-10-16-21(24)7-6-15(23)19-20(21,17(14)18(12)25-19)8-9-22(16)11-13-3-4-13;1-9-2-3-10-8-12-17(20)5-4-11(19)15-16(17,6-7-18-12)13(10)14(9)21-15;5-3-4-1-2-4;;/h2,5,13,16,19,24H,3-4,6-11H2,1H3;2-3,12,15,18,20H,4-8H2,1H3;4H,1-3H2;1H4;1H/t16-,19+,20+,21-;12-,15+,16+,17-;;;/m11.../s1/i;;;;1+1D.

What are the key properties of CID 159867504?

CID 159867504 has a molecular weight of 779.85 g/mol, XLogP of 5.81, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159867504 is sourced from PubChem (CID 159867504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).