CID 166920254

C36H46ClN4O6S- — CID 166920254

About CID 166920254

CID 166920254 (PubChem CID 166920254) has the molecular formula C36H46ClN4O6S- and a molecular weight of 698.31 g/mol.

Molecular Properties

• Compound Name: CID 166920254
• PubChem CID: 166920254
• Molecular Formula: C36H46ClN4O6S-
• Molecular Weight: 698.31 g/mol
• Exact Mass: 697.28
• IUPAC Name: —
• SMILES: CO[C@H]1/C=C/C[C@H](C)C(NC(=O)N[C@H]2C[C@@H]2OC)/[S-](=O)=N/C(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2CCCCO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C36H46ClN4O6S/c1-22-7-6-9-31(45-2)28-14-11-26(28)21-41-20-25-10-13-27(37)17-23(25)8-4-5-16-47-32-15-12-24(18-30(32)41)34(42)40-48(44)35(22)39-36(43)38-29-19-33(29)46-3/h6,9-10,12-13,15,17-18,22,26,28-29,31,33,35H,4-5,7-8,11,14,16,19-21H2,1-3H3,(H2,38,39,43)/q-1/b9-6+/t22-,26-,28+,29-,31-,33-,35?/m0/s1
• InChIKey: OOCHXENAKHYAOO-MRTXJDRASA-N
• XLogP: 6.40
• TPSA: 118.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.31
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 166920254?

The IUPAC name of CID 166920254 (CID 166920254) is not available.

What is the SMILES notation for CID 166920254?

The canonical SMILES for CID 166920254 is CO[C@H]1/C=C/C[C@H](C)C(NC(=O)N[C@H]2C[C@@H]2OC)/[S-](=O)=N/C(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2CCCCO3)C[C@@H]2CC[C@H]21.

What is the InChIKey of CID 166920254?

The InChIKey is OOCHXENAKHYAOO-MRTXJDRASA-N. The full InChI is InChI=1S/C36H46ClN4O6S/c1-22-7-6-9-31(45-2)28-14-11-26(28)21-41-20-25-10-13-27(37)17-23(25)8-4-5-16-47-32-15-12-24(18-30(32)41)34(42)40-48(44)35(22)39-36(43)38-29-19-33(29)46-3/h6,9-10,12-13,15,17-18,22,26,28-29,31,33,35H,4-5,7-8,11,14,16,19-21H2,1-3H3,(H2,38,39,43)/q-1/b9-6+/t22-,26-,28+,29-,31-,33-,35?/m0/s1.

What are the key properties of CID 166920254?

CID 166920254 has a molecular weight of 698.31 g/mol, XLogP of 6.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 166920254 is sourced from PubChem (CID 166920254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).