4-[[7-(dimethylamino)-1H-phenothiazin-3-yl]-methylamino]butanoic acid

C19H23N3O2S — CID 163419619

IUPAC4-[[7-(dimethylamino)-1H-phenothiazin-3-yl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C1=CCC2=Nc3ccc(N(C)C)cc3SC2=C1
InChIInChI=1S/C19H23N3O2S/c1-21(2)13-6-8-15-17(11-13)25-18-12-14(7-9-16(18)20-15)22(3)10-4-5-19(23)24/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,23,24)
InChIKeyMOHKUOQZDSEPAY-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.90
Rot. Bonds6

About 4-[[7-(dimethylamino)-1H-phenothiazin-3-yl]-methylamino]butanoic acid

4-[[7-(dimethylamino)-1H-phenothiazin-3-yl]-methylamino]butanoic acid (PubChem CID 163419619) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 4-[[7-(dimethylamino)-1H-phenothiazin-3-yl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[7-(dimethylamino)-1H-phenothiazin-3-yl]-methylamino]butanoic acid
PubChem CID163419619
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name4-[[7-(dimethylamino)-1H-phenothiazin-3-yl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C1=CCC2=Nc3ccc(N(C)C)cc3SC2=C1
InChIInChI=1S/C19H23N3O2S/c1-21(2)13-6-8-15-17(11-13)25-18-12-14(7-9-16(18)20-15)22(3)10-4-5-19(23)24/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,23,24)
InChIKeyMOHKUOQZDSEPAY-UHFFFAOYSA-N
XLogP3.90
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methylene Blue Trihydrate
CID 104827
7-(Dibutylamino)phenothiazin-3-one
CID 66563098
Methylene Blue pentahydrate
CID 51001877
3,7-Bis(diethylamino)phenothiazin-5-ium
CID 2724410
7-(diethylamino)-3H-phenothiazin-3-one
CID 12207000
Methylene blue (trihydrate)
CID 51001876
6-[[9-(Diethylamino)benzo[a]phenothiazin-5-ylidene]amino]hexanoic acid
CID 177642397
Methylene blue tetrahydrate
CID 129837442
Tetramethylthionine hydroxide
CID 12358994
3-N,3-N,7-N,7-N-tetrabutyl-1H-phenothiazine-3,7-diamine
CID 91126606
3,7-bis(N-(3-carboxypropyl)-methylamino)-phenothiazin-5-ium perchlorate
CID 172869481
Silver; acetic acid; [7-(dimethylamino)phenothiazin-3-ylidene]-dimethyl-ammonium
CID 129901790

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(dimethylamino)-1H-phenothiazin-3-yl]-methylamino]butanoic acid?
The IUPAC name of 4-[[7-(dimethylamino)-1H-phenothiazin-3-yl]-methylamino]butanoic acid (CID 163419619) is 4-[[7-(dimethylamino)-1H-phenothiazin-3-yl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[7-(dimethylamino)-1H-phenothiazin-3-yl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[7-(dimethylamino)-1H-phenothiazin-3-yl]-methylamino]butanoic acid is CN(CCCC(=O)O)C1=CCC2=Nc3ccc(N(C)C)cc3SC2=C1.
What is the InChIKey of 4-[[7-(dimethylamino)-1H-phenothiazin-3-yl]-methylamino]butanoic acid?
The InChIKey is MOHKUOQZDSEPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-21(2)13-6-8-15-17(11-13)25-18-12-14(7-9-16(18)20-15)22(3)10-4-5-19(23)24/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,23,24).
What are the key properties of 4-[[7-(dimethylamino)-1H-phenothiazin-3-yl]-methylamino]butanoic acid?
4-[[7-(dimethylamino)-1H-phenothiazin-3-yl]-methylamino]butanoic acid has a molecular weight of 357.48 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(dimethylamino)-1H-phenothiazin-3-yl]-methylamino]butanoic acid is sourced from PubChem (CID 163419619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).