CID 166920046

C31H36ClN2O5S- — CID 166920046

About CID 166920046

CID 166920046 (PubChem CID 166920046) has the molecular formula C31H36ClN2O5S- and a molecular weight of 584.16 g/mol.

Molecular Properties

• Compound Name: CID 166920046
• PubChem CID: 166920046
• Molecular Formula: C31H36ClN2O5S-
• Molecular Weight: 584.16 g/mol
• Exact Mass: 583.20
• IUPAC Name: —
• SMILES: CC(=O)O[C@H]1/C=C/CCC/[S-](=O)=N/C(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2CCCCO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C31H36ClN2O5S/c1-21(35)39-29-8-3-2-6-16-40(37)33-31(36)23-11-14-30-28(18-23)34(20-25-10-13-27(25)29)19-24-9-12-26(32)17-22(24)7-4-5-15-38-30/h3,8-9,11-12,14,17-18,25,27,29H,2,4-7,10,13,15-16,19-20H2,1H3/q-1/b8-3+/t25-,27+,29-/m0/s1
• InChIKey: NYNYIYRHBXFNOG-CKBLGVHASA-N
• XLogP: 6.66
• TPSA: 85.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.16
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 166920046?

The IUPAC name of CID 166920046 (CID 166920046) is not available.

What is the SMILES notation for CID 166920046?

The canonical SMILES for CID 166920046 is CC(=O)O[C@H]1/C=C/CCC/[S-](=O)=N/C(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2CCCCO3)C[C@@H]2CC[C@H]21.

What is the InChIKey of CID 166920046?

The InChIKey is NYNYIYRHBXFNOG-CKBLGVHASA-N. The full InChI is InChI=1S/C31H36ClN2O5S/c1-21(35)39-29-8-3-2-6-16-40(37)33-31(36)23-11-14-30-28(18-23)34(20-25-10-13-27(25)29)19-24-9-12-26(32)17-22(24)7-4-5-15-38-30/h3,8-9,11-12,14,17-18,25,27,29H,2,4-7,10,13,15-16,19-20H2,1H3/q-1/b8-3+/t25-,27+,29-/m0/s1.

What are the key properties of CID 166920046?

CID 166920046 has a molecular weight of 584.16 g/mol, XLogP of 6.66, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 166920046 is sourced from PubChem (CID 166920046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).