CID 153364352

C37H46ClN5O5S — CID 153364352

About CID 153364352

CID 153364352 (PubChem CID 153364352) has the molecular formula C37H46ClN5O5S and a molecular weight of 708.32 g/mol.

Molecular Properties

• Compound Name: CID 153364352
• PubChem CID: 153364352
• Molecular Formula: C37H46ClN5O5S
• Molecular Weight: 708.32 g/mol
• Exact Mass: 707.29
• IUPAC Name: —
• SMILES: CO[C@H]1/C=C/CCC/[S-](=O)=[N+](/CNC(=O)CCn2cccn2)C(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2CCCCO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C37H46ClN5O5S/c1-47-34-9-3-2-6-21-49(46)43(26-39-36(44)16-19-42-18-7-17-40-42)37(45)28-12-15-35-33(23-28)41(25-30-11-14-32(30)34)24-29-10-13-31(38)22-27(29)8-4-5-20-48-35/h3,7,9-10,12-13,15,17-18,22-23,30,32,34H,2,4-6,8,11,14,16,19-21,24-26H2,1H3,(H,39,44)/b9-3+/t30-,32+,34-/m0/s1
• InChIKey: PAXKFNLRIUSTFL-RSBXLPDWSA-N
• XLogP: 6.11
• TPSA: 105.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.32
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 153364352?

The IUPAC name of CID 153364352 (CID 153364352) is not available.

What is the SMILES notation for CID 153364352?

The canonical SMILES for CID 153364352 is CO[C@H]1/C=C/CCC/[S-](=O)=[N+](/CNC(=O)CCn2cccn2)C(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2CCCCO3)C[C@@H]2CC[C@H]21.

What is the InChIKey of CID 153364352?

The InChIKey is PAXKFNLRIUSTFL-RSBXLPDWSA-N. The full InChI is InChI=1S/C37H46ClN5O5S/c1-47-34-9-3-2-6-21-49(46)43(26-39-36(44)16-19-42-18-7-17-40-42)37(45)28-12-15-35-33(23-28)41(25-30-11-14-32(30)34)24-29-10-13-31(38)22-27(29)8-4-5-20-48-35/h3,7,9-10,12-13,15,17-18,22-23,30,32,34H,2,4-6,8,11,14,16,19-21,24-26H2,1H3,(H,39,44)/b9-3+/t30-,32+,34-/m0/s1.

What are the key properties of CID 153364352?

CID 153364352 has a molecular weight of 708.32 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 153364352 is sourced from PubChem (CID 153364352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).