diethyl-methyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium

C20H27N2S+ — CID 40508051

IUPACdiethyl-methyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium
SMILESCC[N+](C)(CC)[C@H](C)CN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C20H27N2S/c1-5-22(4,6-2)16(3)15-21-17-11-7-9-13-19(17)23-20-14-10-8-12-18(20)21/h7-14,16H,5-6,15H2,1-4H3/q+1/t16-/m1/s1
InChIKeyOYNZUMHFXZTHKH-MRXNPFEDSA-N
MW327.52 g/mol
LogP5.16
Rot. Bonds5

About diethyl-methyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium

diethyl-methyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium (PubChem CID 40508051) has the molecular formula C20H27N2S+ and a molecular weight of 327.52 g/mol. Its IUPAC name is diethyl-methyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium.

Molecular Properties

Compound Namediethyl-methyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium
PubChem CID40508051
Molecular FormulaC20H27N2S+
Molecular Weight327.52 g/mol
Exact Mass327.19
IUPAC Namediethyl-methyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium
SMILESCC[N+](C)(CC)[C@H](C)CN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C20H27N2S/c1-5-22(4,6-2)16(3)15-21-17-11-7-9-13-19(17)23-20-14-10-8-12-18(20)21/h7-14,16H,5-6,15H2,1-4H3/q+1/t16-/m1/s1
InChIKeyOYNZUMHFXZTHKH-MRXNPFEDSA-N
XLogP5.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.52
LogP ≤ 55.16
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze diethyl-methyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trimethyl(1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-yl)azanium
CID 110173961
1-phenothiazin-10-ylpropan-2-amine;hydroiodide
CID 173450767
azane;10-(2-chloropropyl)phenothiazine
CID 70621156
N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;hydrate;dihydrochloride
CID 68867493
N,N-diethyl-1-phenothiazin-10-ylpropan-2-amine;dihydrochloride
CID 23615719
10-(2,3,3-trimethylbutyl)phenothiazine
CID 134538471
N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;mercury(2+);diiodide;dihydroiodide
CID 138399821
N-methyl-1-phenothiazin-10-yl-N-(trideuteriomethyl)propan-2-amine
CID 46219426
(2R)-N,N,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine
CID 15558621
N-(1-phenothiazin-10-ylpropan-2-yl)methanimine oxide
CID 12715275
10-[2-(4-methylpiperazin-1-yl)propyl]phenothiazine
CID 3024375
10-[3-(azepin-1-yl)-2-methylpropyl]phenothiazine
CID 100978337

Frequently Asked Questions

What is the IUPAC name of diethyl-methyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium?
The IUPAC name of diethyl-methyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium (CID 40508051) is diethyl-methyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium.
What is the SMILES notation for diethyl-methyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium?
The canonical SMILES for diethyl-methyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium is CC[N+](C)(CC)[C@H](C)CN1c2ccccc2Sc2ccccc21.
What is the InChIKey of diethyl-methyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium?
The InChIKey is OYNZUMHFXZTHKH-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H27N2S/c1-5-22(4,6-2)16(3)15-21-17-11-7-9-13-19(17)23-20-14-10-8-12-18(20)21/h7-14,16H,5-6,15H2,1-4H3/q+1/t16-/m1/s1.
What are the key properties of diethyl-methyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium?
diethyl-methyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium has a molecular weight of 327.52 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium is sourced from PubChem (CID 40508051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).