CID 89458282

C33H48BN6O9S2+ — CID 89458282

About CID 89458282

CID 89458282 (PubChem CID 89458282) has the molecular formula C33H48BN6O9S2+ and a molecular weight of 747.73 g/mol.

Molecular Properties

• Compound Name: CID 89458282
• PubChem CID: 89458282
• Molecular Formula: C33H48BN6O9S2+
• Molecular Weight: 747.73 g/mol
• Exact Mass: 747.30
• IUPAC Name: —
• SMILES: [B]OC(=O)C1=C(C[N+]2(CCNC(=O)OC(C)(C)C)CCCC2)CS[C@@H]2[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(C)n3)C(=O)N12
• InChI: InChI=1S/C33H47BN6O9S2/c1-19-36-21(18-50-19)22(38-49-33(8,9)29(44)46-31(2,3)4)25(41)37-23-26(42)39-24(28(43)48-34)20(17-51-27(23)39)16-40(13-10-11-14-40)15-12-35-30(45)47-32(5,6)7/h18,23,27H,10-17H2,1-9H3,(H-,35,37,41,45)/p+1/b38-22-/t23-,27-/m1/s1
• InChIKey: UKWLPNJJVXAOCE-LXIHNSAISA-O
• XLogP: 2.71
• TPSA: 174.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.73
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 89458282?

The IUPAC name of CID 89458282 (CID 89458282) is not available.

What is the SMILES notation for CID 89458282?

The canonical SMILES for CID 89458282 is [B]OC(=O)C1=C(C[N+]2(CCNC(=O)OC(C)(C)C)CCCC2)CS[C@@H]2[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(C)n3)C(=O)N12.

What is the InChIKey of CID 89458282?

The InChIKey is UKWLPNJJVXAOCE-LXIHNSAISA-O. The full InChI is InChI=1S/C33H47BN6O9S2/c1-19-36-21(18-50-19)22(38-49-33(8,9)29(44)46-31(2,3)4)25(41)37-23-26(42)39-24(28(43)48-34)20(17-51-27(23)39)16-40(13-10-11-14-40)15-12-35-30(45)47-32(5,6)7/h18,23,27H,10-17H2,1-9H3,(H-,35,37,41,45)/p+1/b38-22-/t23-,27-/m1/s1.

What are the key properties of CID 89458282?

CID 89458282 has a molecular weight of 747.73 g/mol, XLogP of 2.71, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 89458282 is sourced from PubChem (CID 89458282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).