2-[2-[4-[(2R)-2-methyl-3-phenothiazin-10-ylpropyl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride

C24H35Cl2N3O2S — CID 10300612

IUPAC2-[2-[4-[(2R)-2-methyl-3-phenothiazin-10-ylpropyl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride
SMILESC[C@H](CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21.Cl.Cl
InChIInChI=1S/C24H33N3O2S.2ClH/c1-20(18-26-12-10-25(11-13-26)14-16-29-17-15-28)19-27-21-6-2-4-8-23(21)30-24-9-5-3-7-22(24)27;;/h2-9,20,28H,10-19H2,1H3;2*1H/t20-;;/m1../s1
InChIKeyPZYZOXQAAJBNOK-FAVHNTAZSA-N
MW500.54 g/mol
LogP4.40
Rot. Bonds9

About 2-[2-[4-[(2R)-2-methyl-3-phenothiazin-10-ylpropyl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride

2-[2-[4-[(2R)-2-methyl-3-phenothiazin-10-ylpropyl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride (PubChem CID 10300612) has the molecular formula C24H35Cl2N3O2S and a molecular weight of 500.54 g/mol. Its IUPAC name is 2-[2-[4-[(2R)-2-methyl-3-phenothiazin-10-ylpropyl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride.

Molecular Properties

Compound Name2-[2-[4-[(2R)-2-methyl-3-phenothiazin-10-ylpropyl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride
PubChem CID10300612
Molecular FormulaC24H35Cl2N3O2S
Molecular Weight500.54 g/mol
Exact Mass499.18
IUPAC Name2-[2-[4-[(2R)-2-methyl-3-phenothiazin-10-ylpropyl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride
SMILESC[C@H](CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21.Cl.Cl
InChIInChI=1S/C24H33N3O2S.2ClH/c1-20(18-26-12-10-25(11-13-26)14-16-29-17-15-28)19-27-21-6-2-4-8-23(21)30-24-9-5-3-7-22(24)27;;/h2-9,20,28H,10-19H2,1H3;2*1H/t20-;;/m1../s1
InChIKeyPZYZOXQAAJBNOK-FAVHNTAZSA-N
XLogP4.40
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(2R)-2-methyl-3-phenothiazin-10-ylpropyl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride?
The IUPAC name of 2-[2-[4-[(2R)-2-methyl-3-phenothiazin-10-ylpropyl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride (CID 10300612) is 2-[2-[4-[(2R)-2-methyl-3-phenothiazin-10-ylpropyl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride.
What is the SMILES notation for 2-[2-[4-[(2R)-2-methyl-3-phenothiazin-10-ylpropyl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride?
The canonical SMILES for 2-[2-[4-[(2R)-2-methyl-3-phenothiazin-10-ylpropyl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride is C[C@H](CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21.Cl.Cl.
What is the InChIKey of 2-[2-[4-[(2R)-2-methyl-3-phenothiazin-10-ylpropyl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride?
The InChIKey is PZYZOXQAAJBNOK-FAVHNTAZSA-N. The full InChI is InChI=1S/C24H33N3O2S.2ClH/c1-20(18-26-12-10-25(11-13-26)14-16-29-17-15-28)19-27-21-6-2-4-8-23(21)30-24-9-5-3-7-22(24)27;;/h2-9,20,28H,10-19H2,1H3;2*1H/t20-;;/m1../s1.
What are the key properties of 2-[2-[4-[(2R)-2-methyl-3-phenothiazin-10-ylpropyl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride?
2-[2-[4-[(2R)-2-methyl-3-phenothiazin-10-ylpropyl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride has a molecular weight of 500.54 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(2R)-2-methyl-3-phenothiazin-10-ylpropyl]piperazin-1-yl]ethoxy]ethanol;dihydrochloride is sourced from PubChem (CID 10300612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).