2-chloro-10-[3-[4-[2-[2-[3-[3-(2,3-dimethoxypropoxy)-2-methoxypropoxy]-2-methoxypropoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine

C36H56ClN3O8S — CID 130178303

About 2-chloro-10-[3-[4-[2-[2-[3-[3-(2,3-dimethoxypropoxy)-2-methoxypropoxy]-2-methoxypropoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine

2-chloro-10-[3-[4-[2-[2-[3-[3-(2,3-dimethoxypropoxy)-2-methoxypropoxy]-2-methoxypropoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine (PubChem CID 130178303) has the molecular formula C36H56ClN3O8S and a molecular weight of 726.38 g/mol. Its IUPAC name is 2-chloro-10-[3-[4-[2-[2-[3-[3-(2,3-dimethoxypropoxy)-2-methoxypropoxy]-2-methoxypropoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine.

Molecular Properties

• Compound Name: 2-chloro-10-[3-[4-[2-[2-[3-[3-(2,3-dimethoxypropoxy)-2-methoxypropoxy]-2-methoxypropoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine
• PubChem CID: 130178303
• Molecular Formula: C36H56ClN3O8S
• Molecular Weight: 726.38 g/mol
• Exact Mass: 725.35
• IUPAC Name: 2-chloro-10-[3-[4-[2-[2-[3-[3-(2,3-dimethoxypropoxy)-2-methoxypropoxy]-2-methoxypropoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine
• SMILES: COCC(COCC(COCC(COCCOCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1)OC)OC)OC
• InChI: InChI=1S/C36H56ClN3O8S/c1-41-23-30(42-2)25-47-27-32(44-4)28-48-26-31(43-3)24-46-21-20-45-19-18-39-16-14-38(15-17-39)12-7-13-40-33-8-5-6-9-35(33)49-36-11-10-29(37)22-34(36)40/h5-6,8-11,22,30-32H,7,12-21,23-28H2,1-4H3
• InChIKey: YHPAOJOPHXGRIN-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 83.56 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.38
LogP ≤ 5	4.71
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-[3-[3-(2,3-dimethoxypropoxy)-2-methoxypropoxy]-2-methoxypropoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine?

The IUPAC name of 2-chloro-10-[3-[4-[2-[2-[3-[3-(2,3-dimethoxypropoxy)-2-methoxypropoxy]-2-methoxypropoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine (CID 130178303) is 2-chloro-10-[3-[4-[2-[2-[3-[3-(2,3-dimethoxypropoxy)-2-methoxypropoxy]-2-methoxypropoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine.

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

The canonical SMILES for 2-chloro-10-[3-[4-[2-[2-[3-[3-(2,3-dimethoxypropoxy)-2-methoxypropoxy]-2-methoxypropoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine is COCC(COCC(COCC(COCCOCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1)OC)OC)OC.

What is the InChIKey of 2-chloro-10-[3-[4-[2-[2-[3-[3-(2,3-dimethoxypropoxy)-2-methoxypropoxy]-2-methoxypropoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine?

The InChIKey is YHPAOJOPHXGRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56ClN3O8S/c1-41-23-30(42-2)25-47-27-32(44-4)28-48-26-31(43-3)24-46-21-20-45-19-18-39-16-14-38(15-17-39)12-7-13-40-33-8-5-6-9-35(33)49-36-11-10-29(37)22-34(36)40/h5-6,8-11,22,30-32H,7,12-21,23-28H2,1-4H3.

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

2-chloro-10-[3-[4-[2-[2-[3-[3-(2,3-dimethoxypropoxy)-2-methoxypropoxy]-2-methoxypropoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine has a molecular weight of 726.38 g/mol, XLogP of 4.71, 25 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-[3-[3-(2,3-dimethoxypropoxy)-2-methoxypropoxy]-2-methoxypropoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine is sourced from PubChem (CID 130178303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).