trimethyl-[1-(5-oxophenothiazin-10-yl)propan-2-yl]azanium iodide

C18H23IN2OS — CID 11744051

IUPACtrimethyl-[1-(5-oxophenothiazin-10-yl)propan-2-yl]azanium iodide
SMILESCC(CN1c2ccccc2S(=O)c2ccccc21)[N+](C)(C)C.[I-]
InChIInChI=1S/C18H23N2OS.HI/c1-14(20(2,3)4)13-19-15-9-5-7-11-17(15)22(21)18-12-8-6-10-16(18)19;/h5-12,14H,13H2,1-4H3;1H/q+1;/p-1
InChIKeyHYTCKDIYHNIFDM-UHFFFAOYSA-M
MW442.37 g/mol
LogP0.40
Rot. Bonds3

About trimethyl-[1-(5-oxophenothiazin-10-yl)propan-2-yl]azanium iodide

trimethyl-[1-(5-oxophenothiazin-10-yl)propan-2-yl]azanium iodide (PubChem CID 11744051) has the molecular formula C18H23IN2OS and a molecular weight of 442.37 g/mol. Its IUPAC name is trimethyl-[1-(5-oxophenothiazin-10-yl)propan-2-yl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[1-(5-oxophenothiazin-10-yl)propan-2-yl]azanium iodide
PubChem CID11744051
Molecular FormulaC18H23IN2OS
Molecular Weight442.37 g/mol
Exact Mass442.06
IUPAC Nametrimethyl-[1-(5-oxophenothiazin-10-yl)propan-2-yl]azanium iodide
SMILESCC(CN1c2ccccc2S(=O)c2ccccc21)[N+](C)(C)C.[I-]
InChIInChI=1S/C18H23N2OS.HI/c1-14(20(2,3)4)13-19-15-9-5-7-11-17(15)22(21)18-12-8-6-10-16(18)19;/h5-12,14H,13H2,1-4H3;1H/q+1;/p-1
InChIKeyHYTCKDIYHNIFDM-UHFFFAOYSA-M
XLogP0.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.37
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[2-(5-oxophenothiazin-10-yl)propyl]azanium hydroxide
CID 12831289
[10-(3-methylbutyl)-5-oxophenothiazin-3-yl]methanol
CID 101184161
(2R)-3-(2-methoxy-5-oxophenothiazin-10-yl)-N,2-dimethyl-N-(trideuteriomethyl)propan-1-amine
CID 169442905
trimethyl(1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-yl)azanium
CID 110173961
10-[(Z)-prop-1-enyl]phenothiazine 5-oxide
CID 14397847
diethyl-methyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium
CID 40508051
cyclopropyl-(5-oxophenothiazin-10-yl)methanone
CID 66507453
N-hydroxy-4-[(5-oxophenothiazin-10-yl)methyl]benzamide
CID 155536301
[10-(3-methylbutyl)-5-oxophenothiazin-3-yl]methyl acetate
CID 101184162
dibenzothiophene 5-oxide
CID 13898
N,N-dimethyl-2-(5-oxopyrido[3,2-b][1,4]benzothiazin-10-yl)ethanamine
CID 110174393
1,2-dimethyl-10-(3-piperidin-1-ylpropyl)phenothiazine 5-oxide
CID 18334407

Frequently Asked Questions

What is the IUPAC name of trimethyl-[1-(5-oxophenothiazin-10-yl)propan-2-yl]azanium iodide?
The IUPAC name of trimethyl-[1-(5-oxophenothiazin-10-yl)propan-2-yl]azanium iodide (CID 11744051) is trimethyl-[1-(5-oxophenothiazin-10-yl)propan-2-yl]azanium iodide.
What is the SMILES notation for trimethyl-[1-(5-oxophenothiazin-10-yl)propan-2-yl]azanium iodide?
The canonical SMILES for trimethyl-[1-(5-oxophenothiazin-10-yl)propan-2-yl]azanium iodide is CC(CN1c2ccccc2S(=O)c2ccccc21)[N+](C)(C)C.[I-].
What is the InChIKey of trimethyl-[1-(5-oxophenothiazin-10-yl)propan-2-yl]azanium iodide?
The InChIKey is HYTCKDIYHNIFDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23N2OS.HI/c1-14(20(2,3)4)13-19-15-9-5-7-11-17(15)22(21)18-12-8-6-10-16(18)19;/h5-12,14H,13H2,1-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[1-(5-oxophenothiazin-10-yl)propan-2-yl]azanium iodide?
trimethyl-[1-(5-oxophenothiazin-10-yl)propan-2-yl]azanium iodide has a molecular weight of 442.37 g/mol, XLogP of 0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[1-(5-oxophenothiazin-10-yl)propan-2-yl]azanium iodide is sourced from PubChem (CID 11744051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).