2-chloro-10-[3-[4-[2-[2-[2-[2-methoxy-3-[2-methoxy-3-(2-methoxybutoxy)propoxy]propoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine

C38H60ClN3O8S — CID 130177421

About 2-chloro-10-[3-[4-[2-[2-[2-[2-methoxy-3-[2-methoxy-3-(2-methoxybutoxy)propoxy]propoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine

2-chloro-10-[3-[4-[2-[2-[2-[2-methoxy-3-[2-methoxy-3-(2-methoxybutoxy)propoxy]propoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine (PubChem CID 130177421) has the molecular formula C38H60ClN3O8S and a molecular weight of 754.43 g/mol. Its IUPAC name is 2-chloro-10-[3-[4-[2-[2-[2-[2-methoxy-3-[2-methoxy-3-(2-methoxybutoxy)propoxy]propoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine.

Molecular Properties

• Compound Name: 2-chloro-10-[3-[4-[2-[2-[2-[2-methoxy-3-[2-methoxy-3-(2-methoxybutoxy)propoxy]propoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine
• PubChem CID: 130177421
• Molecular Formula: C38H60ClN3O8S
• Molecular Weight: 754.43 g/mol
• Exact Mass: 753.38
• IUPAC Name: 2-chloro-10-[3-[4-[2-[2-[2-[2-methoxy-3-[2-methoxy-3-(2-methoxybutoxy)propoxy]propoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine
• SMILES: CCC(COCC(COCC(COCCOCCOCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1)OC)OC)OC
• InChI: InChI=1S/C38H60ClN3O8S/c1-5-32(43-2)26-49-29-34(45-4)30-50-28-33(44-3)27-48-24-23-47-22-21-46-20-19-41-17-15-40(16-18-41)13-8-14-42-35-9-6-7-10-37(35)51-38-12-11-31(39)25-36(38)42/h6-7,9-12,25,32-34H,5,8,13-24,26-30H2,1-4H3
• InChIKey: AALKHRDTZSZHIY-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 83.56 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.43
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-10-[3-[4-[2-[2-[2-[2-methoxy-3-[2-methoxy-3-(2-methoxybutoxy)propoxy]propoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine?

The IUPAC name of 2-chloro-10-[3-[4-[2-[2-[2-[2-methoxy-3-[2-methoxy-3-(2-methoxybutoxy)propoxy]propoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine (CID 130177421) is 2-chloro-10-[3-[4-[2-[2-[2-[2-methoxy-3-[2-methoxy-3-(2-methoxybutoxy)propoxy]propoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine.

What is the SMILES notation for 2-chloro-10-[3-[4-[2-[2-[2-[2-methoxy-3-[2-methoxy-3-(2-methoxybutoxy)propoxy]propoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine?

The canonical SMILES for 2-chloro-10-[3-[4-[2-[2-[2-[2-methoxy-3-[2-methoxy-3-(2-methoxybutoxy)propoxy]propoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine is CCC(COCC(COCC(COCCOCCOCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1)OC)OC)OC.

What is the InChIKey of 2-chloro-10-[3-[4-[2-[2-[2-[2-methoxy-3-[2-methoxy-3-(2-methoxybutoxy)propoxy]propoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine?

The InChIKey is AALKHRDTZSZHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60ClN3O8S/c1-5-32(43-2)26-49-29-34(45-4)30-50-28-33(44-3)27-48-24-23-47-22-21-46-20-19-41-17-15-40(16-18-41)13-8-14-42-35-9-6-7-10-37(35)51-38-12-11-31(39)25-36(38)42/h6-7,9-12,25,32-34H,5,8,13-24,26-30H2,1-4H3.

What are the key properties of 2-chloro-10-[3-[4-[2-[2-[2-[2-methoxy-3-[2-methoxy-3-(2-methoxybutoxy)propoxy]propoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine?

2-chloro-10-[3-[4-[2-[2-[2-[2-methoxy-3-[2-methoxy-3-(2-methoxybutoxy)propoxy]propoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine has a molecular weight of 754.43 g/mol, XLogP of 5.49, 27 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-10-[3-[4-[2-[2-[2-[2-methoxy-3-[2-methoxy-3-(2-methoxybutoxy)propoxy]propoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine is sourced from PubChem (CID 130177421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).