CID 148589628

C39H49IN5O6S- — CID 148589628

About CID 148589628

CID 148589628 (PubChem CID 148589628) has the molecular formula C39H49IN5O6S- and a molecular weight of 842.82 g/mol.

Molecular Properties

• Compound Name: CID 148589628
• PubChem CID: 148589628
• Molecular Formula: C39H49IN5O6S-
• Molecular Weight: 842.82 g/mol
• Exact Mass: 842.25
• IUPAC Name: —
• SMILES: COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1[I-]N(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cc21
• InChI: InChI=1S/C39H49IN5O6S/c1-23-19-43(20-24(2)51-23)52(48,49)41-37(46)26-10-13-30-33(16-26)44-22-39(38(47)45-27-11-15-34(45)40-42(3)21-27)18-32(39)31-17-28(50-4)12-14-29(31)36(44)35(30)25-8-6-5-7-9-25/h10,12-14,16-17,23-25,27,32,34H,5-9,11,15,18-22H2,1-4H3,(H,41,46)/q-1/t23-,24+,27?,32?,34?,39?
• InChIKey: UETXGXRUIAXPSM-NHCZXNFZSA-N
• XLogP: 2.20
• TPSA: 113.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	842.82
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 148589628?

The IUPAC name of CID 148589628 (CID 148589628) is not available.

What is the SMILES notation for CID 148589628?

The canonical SMILES for CID 148589628 is COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1[I-]N(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cc21.

What is the InChIKey of CID 148589628?

The InChIKey is UETXGXRUIAXPSM-NHCZXNFZSA-N. The full InChI is InChI=1S/C39H49IN5O6S/c1-23-19-43(20-24(2)51-23)52(48,49)41-37(46)26-10-13-30-33(16-26)44-22-39(38(47)45-27-11-15-34(45)40-42(3)21-27)18-32(39)31-17-28(50-4)12-14-29(31)36(44)35(30)25-8-6-5-7-9-25/h10,12-14,16-17,23-25,27,32,34H,5-9,11,15,18-22H2,1-4H3,(H,41,46)/q-1/t23-,24+,27?,32?,34?,39?.

What are the key properties of CID 148589628?

CID 148589628 has a molecular weight of 842.82 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 148589628 is sourced from PubChem (CID 148589628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).