4-[1,9-dimethyl-7-(4-methylpiperazin-1-ium-1-ylidene)phenothiazin-3-yl]morpholine iodide

C23H29IN4OS — CID 70675791

IUPAC4-[1,9-dimethyl-7-(4-methylpiperazin-1-ium-1-ylidene)phenothiazin-3-yl]morpholine iodide
SMILESCc1cc(=[N+]2CCN(C)CC2)cc2sc3cc(N4CCOCC4)cc(C)c3nc1-2.[I-]
InChIInChI=1S/C23H29N4OS.HI/c1-16-12-18(26-6-4-25(3)5-7-26)14-20-22(16)24-23-17(2)13-19(15-21(23)29-20)27-8-10-28-11-9-27;/h12-15H,4-11H2,1-3H3;1H/q+1;/p-1
InChIKeyGTKPEDINAQCDAB-UHFFFAOYSA-M
MW536.48 g/mol
LogP-0.42
Rot. Bonds1

About 4-[1,9-dimethyl-7-(4-methylpiperazin-1-ium-1-ylidene)phenothiazin-3-yl]morpholine iodide

4-[1,9-dimethyl-7-(4-methylpiperazin-1-ium-1-ylidene)phenothiazin-3-yl]morpholine iodide (PubChem CID 70675791) has the molecular formula C23H29IN4OS and a molecular weight of 536.48 g/mol. Its IUPAC name is 4-[1,9-dimethyl-7-(4-methylpiperazin-1-ium-1-ylidene)phenothiazin-3-yl]morpholine iodide.

Molecular Properties

Compound Name4-[1,9-dimethyl-7-(4-methylpiperazin-1-ium-1-ylidene)phenothiazin-3-yl]morpholine iodide
PubChem CID70675791
Molecular FormulaC23H29IN4OS
Molecular Weight536.48 g/mol
Exact Mass536.11
IUPAC Name4-[1,9-dimethyl-7-(4-methylpiperazin-1-ium-1-ylidene)phenothiazin-3-yl]morpholine iodide
SMILESCc1cc(=[N+]2CCN(C)CC2)cc2sc3cc(N4CCOCC4)cc(C)c3nc1-2.[I-]
InChIInChI=1S/C23H29N4OS.HI/c1-16-12-18(26-6-4-25(3)5-7-26)14-20-22(16)24-23-17(2)13-19(15-21(23)29-20)27-8-10-28-11-9-27;/h12-15H,4-11H2,1-3H3;1H/q+1;/p-1
InChIKeyGTKPEDINAQCDAB-UHFFFAOYSA-M
XLogP-0.42
TPSA31.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.48
LogP ≤ 5-0.42
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 4-[1,9-dimethyl-7-(4-methylpiperazin-1-ium-1-ylidene)phenothiazin-3-yl]morpholine iodide?
The IUPAC name of 4-[1,9-dimethyl-7-(4-methylpiperazin-1-ium-1-ylidene)phenothiazin-3-yl]morpholine iodide (CID 70675791) is 4-[1,9-dimethyl-7-(4-methylpiperazin-1-ium-1-ylidene)phenothiazin-3-yl]morpholine iodide.
What is the SMILES notation for 4-[1,9-dimethyl-7-(4-methylpiperazin-1-ium-1-ylidene)phenothiazin-3-yl]morpholine iodide?
The canonical SMILES for 4-[1,9-dimethyl-7-(4-methylpiperazin-1-ium-1-ylidene)phenothiazin-3-yl]morpholine iodide is Cc1cc(=[N+]2CCN(C)CC2)cc2sc3cc(N4CCOCC4)cc(C)c3nc1-2.[I-].
What is the InChIKey of 4-[1,9-dimethyl-7-(4-methylpiperazin-1-ium-1-ylidene)phenothiazin-3-yl]morpholine iodide?
The InChIKey is GTKPEDINAQCDAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H29N4OS.HI/c1-16-12-18(26-6-4-25(3)5-7-26)14-20-22(16)24-23-17(2)13-19(15-21(23)29-20)27-8-10-28-11-9-27;/h12-15H,4-11H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-[1,9-dimethyl-7-(4-methylpiperazin-1-ium-1-ylidene)phenothiazin-3-yl]morpholine iodide?
4-[1,9-dimethyl-7-(4-methylpiperazin-1-ium-1-ylidene)phenothiazin-3-yl]morpholine iodide has a molecular weight of 536.48 g/mol, XLogP of -0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,9-dimethyl-7-(4-methylpiperazin-1-ium-1-ylidene)phenothiazin-3-yl]morpholine iodide is sourced from PubChem (CID 70675791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).