7-(2,6-dimethylmorpholin-4-yl)-1-ethyl-5-iodo-N,N,9-trimethylphenothiazin-3-amine

C23H30IN3OS — CID 140598385

IUPAC7-(2,6-dimethylmorpholin-4-yl)-1-ethyl-5-iodo-N,N,9-trimethylphenothiazin-3-amine
SMILESCCc1cc(N(C)C)cc2c1N=c1c(C)cc(N3CC(C)OC(C)C3)cc1=S2I
InChIInChI=1S/C23H30IN3OS/c1-7-17-9-18(26(5)6)10-21-23(17)25-22-14(2)8-19(11-20(22)29(21)24)27-12-15(3)28-16(4)13-27/h8-11,15-16H,7,12-13H2,1-6H3
InChIKeyAPIACSMZRNXLGJ-UHFFFAOYSA-N
MW523.48 g/mol
LogP5.43
Rot. Bonds3

About 7-(2,6-dimethylmorpholin-4-yl)-1-ethyl-5-iodo-N,N,9-trimethylphenothiazin-3-amine

7-(2,6-dimethylmorpholin-4-yl)-1-ethyl-5-iodo-N,N,9-trimethylphenothiazin-3-amine (PubChem CID 140598385) has the molecular formula C23H30IN3OS and a molecular weight of 523.48 g/mol. Its IUPAC name is 7-(2,6-dimethylmorpholin-4-yl)-1-ethyl-5-iodo-N,N,9-trimethylphenothiazin-3-amine.

Molecular Properties

Compound Name7-(2,6-dimethylmorpholin-4-yl)-1-ethyl-5-iodo-N,N,9-trimethylphenothiazin-3-amine
PubChem CID140598385
Molecular FormulaC23H30IN3OS
Molecular Weight523.48 g/mol
Exact Mass523.12
IUPAC Name7-(2,6-dimethylmorpholin-4-yl)-1-ethyl-5-iodo-N,N,9-trimethylphenothiazin-3-amine
SMILESCCc1cc(N(C)C)cc2c1N=c1c(C)cc(N3CC(C)OC(C)C3)cc1=S2I
InChIInChI=1S/C23H30IN3OS/c1-7-17-9-18(26(5)6)10-21-23(17)25-22-14(2)8-19(11-20(22)29(21)24)27-12-15(3)28-16(4)13-27/h8-11,15-16H,7,12-13H2,1-6H3
InChIKeyAPIACSMZRNXLGJ-UHFFFAOYSA-N
XLogP5.43
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.48
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(2,6-dimethylmorpholin-4-yl)-1,9-diethyl-N,N-dimethyl-10H-phenothiazin-3-amine
CID 89077358
(2R,6R)-4-(3-ethylphenyl)-2,6-dimethylmorpholine
CID 165121156
(2S)-4-(3-ethylphenyl)-2,6-dimethylmorpholine
CID 59545911
(2R,6S)-4-(4-ethyl-3-fluoro-2-methylphenyl)-2,6-dimethylmorpholine
CID 59546197
(2S,6R)-2,6-dimethyl-4-[3-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
CID 159107608
4-(6-ethyl-3-pyridinyl)-2,6-dimethylmorpholine
CID 121264933
(2S)-2,6-dimethyl-4-(4-methylphenyl)morpholine
CID 166696094
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylaniline
CID 94894664
(2S,6R)-2,6-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]morpholine
CID 155974206
N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]methanesulfonamide
CID 7068957
N-[5-[4-(2,6-dimethylmorpholin-4-yl)-2,6-dimethylanilino]pentyl]propane-2-sulfonamide
CID 70938938
2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,6-dimethylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethanone
CID 58144318

Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dimethylmorpholin-4-yl)-1-ethyl-5-iodo-N,N,9-trimethylphenothiazin-3-amine?
The IUPAC name of 7-(2,6-dimethylmorpholin-4-yl)-1-ethyl-5-iodo-N,N,9-trimethylphenothiazin-3-amine (CID 140598385) is 7-(2,6-dimethylmorpholin-4-yl)-1-ethyl-5-iodo-N,N,9-trimethylphenothiazin-3-amine.
What is the SMILES notation for 7-(2,6-dimethylmorpholin-4-yl)-1-ethyl-5-iodo-N,N,9-trimethylphenothiazin-3-amine?
The canonical SMILES for 7-(2,6-dimethylmorpholin-4-yl)-1-ethyl-5-iodo-N,N,9-trimethylphenothiazin-3-amine is CCc1cc(N(C)C)cc2c1N=c1c(C)cc(N3CC(C)OC(C)C3)cc1=S2I.
What is the InChIKey of 7-(2,6-dimethylmorpholin-4-yl)-1-ethyl-5-iodo-N,N,9-trimethylphenothiazin-3-amine?
The InChIKey is APIACSMZRNXLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30IN3OS/c1-7-17-9-18(26(5)6)10-21-23(17)25-22-14(2)8-19(11-20(22)29(21)24)27-12-15(3)28-16(4)13-27/h8-11,15-16H,7,12-13H2,1-6H3.
What are the key properties of 7-(2,6-dimethylmorpholin-4-yl)-1-ethyl-5-iodo-N,N,9-trimethylphenothiazin-3-amine?
7-(2,6-dimethylmorpholin-4-yl)-1-ethyl-5-iodo-N,N,9-trimethylphenothiazin-3-amine has a molecular weight of 523.48 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dimethylmorpholin-4-yl)-1-ethyl-5-iodo-N,N,9-trimethylphenothiazin-3-amine is sourced from PubChem (CID 140598385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).