10H-phenothiazin-1-yl 4-aminobutanoate;trihydrochloride

C16H19Cl3N2O2S — CID 141069412

IUPAC10H-phenothiazin-1-yl 4-aminobutanoate;trihydrochloride
SMILESCl.Cl.Cl.NCCCC(=O)Oc1cccc2c1Nc1ccccc1S2
InChIInChI=1S/C16H16N2O2S.3ClH/c17-10-4-9-15(19)20-12-6-3-8-14-16(12)18-11-5-1-2-7-13(11)21-14;;;/h1-3,5-8,18H,4,9-10,17H2;3*1H
InChIKeyFBLVVGOCOSOREN-UHFFFAOYSA-N
MW409.77 g/mol
LogP4.80
Rot. Bonds4

About 10H-phenothiazin-1-yl 4-aminobutanoate;trihydrochloride

10H-phenothiazin-1-yl 4-aminobutanoate;trihydrochloride (PubChem CID 141069412) has the molecular formula C16H19Cl3N2O2S and a molecular weight of 409.77 g/mol. Its IUPAC name is 10H-phenothiazin-1-yl 4-aminobutanoate;trihydrochloride.

Molecular Properties

Compound Name10H-phenothiazin-1-yl 4-aminobutanoate;trihydrochloride
PubChem CID141069412
Molecular FormulaC16H19Cl3N2O2S
Molecular Weight409.77 g/mol
Exact Mass408.02
IUPAC Name10H-phenothiazin-1-yl 4-aminobutanoate;trihydrochloride
SMILESCl.Cl.Cl.NCCCC(=O)Oc1cccc2c1Nc1ccccc1S2
InChIInChI=1S/C16H16N2O2S.3ClH/c17-10-4-9-15(19)20-12-6-3-8-14-16(12)18-11-5-1-2-7-13(11)21-14;;;/h1-3,5-8,18H,4,9-10,17H2;3*1H
InChIKeyFBLVVGOCOSOREN-UHFFFAOYSA-N
XLogP4.80
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.77
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10H-phenothiazin-1-yl 4-aminobutanoate;trihydrochloride?
The IUPAC name of 10H-phenothiazin-1-yl 4-aminobutanoate;trihydrochloride (CID 141069412) is 10H-phenothiazin-1-yl 4-aminobutanoate;trihydrochloride.
What is the SMILES notation for 10H-phenothiazin-1-yl 4-aminobutanoate;trihydrochloride?
The canonical SMILES for 10H-phenothiazin-1-yl 4-aminobutanoate;trihydrochloride is Cl.Cl.Cl.NCCCC(=O)Oc1cccc2c1Nc1ccccc1S2.
What is the InChIKey of 10H-phenothiazin-1-yl 4-aminobutanoate;trihydrochloride?
The InChIKey is FBLVVGOCOSOREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S.3ClH/c17-10-4-9-15(19)20-12-6-3-8-14-16(12)18-11-5-1-2-7-13(11)21-14;;;/h1-3,5-8,18H,4,9-10,17H2;3*1H.
What are the key properties of 10H-phenothiazin-1-yl 4-aminobutanoate;trihydrochloride?
10H-phenothiazin-1-yl 4-aminobutanoate;trihydrochloride has a molecular weight of 409.77 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10H-phenothiazin-1-yl 4-aminobutanoate;trihydrochloride is sourced from PubChem (CID 141069412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).