CID 59038986

C38H48BFN11O8S2+ — CID 59038986

About CID 59038986

CID 59038986 (PubChem CID 59038986) has the molecular formula C38H48BFN11O8S2+ and a molecular weight of 880.81 g/mol.

Molecular Properties

• Compound Name: CID 59038986
• PubChem CID: 59038986
• Molecular Formula: C38H48BFN11O8S2+
• Molecular Weight: 880.81 g/mol
• Exact Mass: 880.32
• IUPAC Name: —
• SMILES: [B]N(CCCN(C)C(=O)OC(C)(C)C)c1ccc[n+](CC2=C(C(=O)OCc3ccc(OC)cc3)N3C(=O)C(NC(=O)/C(=N/OCF)c4nsc(N)n4)C3SC2)c1N=CN(C)C
• InChI: InChI=1S/C38H47BFN11O8S2/c1-38(2,3)59-37(55)48(6)15-9-17-50(39)26-10-8-16-49(31(26)42-22-47(4)5)18-24-20-60-34-28(43-32(52)27(45-58-21-40)30-44-36(41)61-46-30)33(53)51(34)29(24)35(54)57-19-23-11-13-25(56-7)14-12-23/h8,10-14,16,22,28,34H,9,15,17-21H2,1-7H3,(H2-,41,43,44,46,52)/p+1/b45-27+
• InChIKey: PPMYNOFZXNWLTP-ROFWENMTSA-O
• XLogP: 2.53
• TPSA: 210.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.81
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 59038986?

The IUPAC name of CID 59038986 (CID 59038986) is not available.

What is the SMILES notation for CID 59038986?

The canonical SMILES for CID 59038986 is [B]N(CCCN(C)C(=O)OC(C)(C)C)c1ccc[n+](CC2=C(C(=O)OCc3ccc(OC)cc3)N3C(=O)C(NC(=O)/C(=N/OCF)c4nsc(N)n4)C3SC2)c1N=CN(C)C.

What is the InChIKey of CID 59038986?

The InChIKey is PPMYNOFZXNWLTP-ROFWENMTSA-O. The full InChI is InChI=1S/C38H47BFN11O8S2/c1-38(2,3)59-37(55)48(6)15-9-17-50(39)26-10-8-16-49(31(26)42-22-47(4)5)18-24-20-60-34-28(43-32(52)27(45-58-21-40)30-44-36(41)61-46-30)33(53)51(34)29(24)35(54)57-19-23-11-13-25(56-7)14-12-23/h8,10-14,16,22,28,34H,9,15,17-21H2,1-7H3,(H2-,41,43,44,46,52)/p+1/b45-27+.

What are the key properties of CID 59038986?

CID 59038986 has a molecular weight of 880.81 g/mol, XLogP of 2.53, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 59038986 is sourced from PubChem (CID 59038986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).