dimethyl-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium iodide

C24H28F3IN4O2S — CID 86667004

IUPACdimethyl-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium iodide
SMILESC[N+](C)=c1ccc2nc3c(C(F)(F)F)cc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3sc-2c1.[I-]
InChIInChI=1S/C24H28F3N4O2S.HI/c1-23(2,3)33-22(32)31-10-8-30(9-11-31)16-12-17(24(25,26)27)21-20(14-16)34-19-13-15(29(4)5)6-7-18(19)28-21;/h6-7,12-14H,8-11H2,1-5H3;1H/q+1;/p-1
InChIKeyKAGXMLXTYMGQBI-UHFFFAOYSA-M
MW620.48 g/mol
LogP1.51
Rot. Bonds1

About dimethyl-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium iodide

dimethyl-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium iodide (PubChem CID 86667004) has the molecular formula C24H28F3IN4O2S and a molecular weight of 620.48 g/mol. Its IUPAC name is dimethyl-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium iodide.

Molecular Properties

Compound Namedimethyl-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium iodide
PubChem CID86667004
Molecular FormulaC24H28F3IN4O2S
Molecular Weight620.48 g/mol
Exact Mass620.09
IUPAC Namedimethyl-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium iodide
SMILESC[N+](C)=c1ccc2nc3c(C(F)(F)F)cc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3sc-2c1.[I-]
InChIInChI=1S/C24H28F3N4O2S.HI/c1-23(2,3)33-22(32)31-10-8-30(9-11-31)16-12-17(24(25,26)27)21-20(14-16)34-19-13-15(29(4)5)6-7-18(19)28-21;/h6-7,12-14H,8-11H2,1-5H3;1H/q+1;/p-1
InChIKeyKAGXMLXTYMGQBI-UHFFFAOYSA-M
XLogP1.51
TPSA48.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.48
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium iodide?
The IUPAC name of dimethyl-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium iodide (CID 86667004) is dimethyl-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium iodide.
What is the SMILES notation for dimethyl-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium iodide?
The canonical SMILES for dimethyl-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium iodide is C[N+](C)=c1ccc2nc3c(C(F)(F)F)cc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3sc-2c1.[I-].
What is the InChIKey of dimethyl-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium iodide?
The InChIKey is KAGXMLXTYMGQBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H28F3N4O2S.HI/c1-23(2,3)33-22(32)31-10-8-30(9-11-31)16-12-17(24(25,26)27)21-20(14-16)34-19-13-15(29(4)5)6-7-18(19)28-21;/h6-7,12-14H,8-11H2,1-5H3;1H/q+1;/p-1.
What are the key properties of dimethyl-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium iodide?
dimethyl-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium iodide has a molecular weight of 620.48 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-9-(trifluoromethyl)phenothiazin-3-ylidene]azanium iodide is sourced from PubChem (CID 86667004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).