3-N,3-N,7-N,7-N-tetrabutyl-1H-phenothiazine-3,7-diamine

C28H43N3S — CID 91126606

IUPAC3-N,3-N,7-N,7-N-tetrabutyl-1H-phenothiazine-3,7-diamine
SMILESCCCCN(CCCC)C1=CCC2=Nc3ccc(N(CCCC)CCCC)cc3SC2=C1
InChIInChI=1S/C28H43N3S/c1-5-9-17-30(18-10-6-2)23-13-15-25-27(21-23)32-28-22-24(14-16-26(28)29-25)31(19-11-7-3)20-12-8-4/h13-15,21-22H,5-12,16-20H2,1-4H3
InChIKeyOOUCCYFVBOJADK-UHFFFAOYSA-N
MW453.74 g/mol
LogP8.35
Rot. Bonds14

About 3-N,3-N,7-N,7-N-tetrabutyl-1H-phenothiazine-3,7-diamine

3-N,3-N,7-N,7-N-tetrabutyl-1H-phenothiazine-3,7-diamine (PubChem CID 91126606) has the molecular formula C28H43N3S and a molecular weight of 453.74 g/mol. Its IUPAC name is 3-N,3-N,7-N,7-N-tetrabutyl-1H-phenothiazine-3,7-diamine.

Molecular Properties

Compound Name3-N,3-N,7-N,7-N-tetrabutyl-1H-phenothiazine-3,7-diamine
PubChem CID91126606
Molecular FormulaC28H43N3S
Molecular Weight453.74 g/mol
Exact Mass453.32
IUPAC Name3-N,3-N,7-N,7-N-tetrabutyl-1H-phenothiazine-3,7-diamine
SMILESCCCCN(CCCC)C1=CCC2=Nc3ccc(N(CCCC)CCCC)cc3SC2=C1
InChIInChI=1S/C28H43N3S/c1-5-9-17-30(18-10-6-2)23-13-15-25-27(21-23)32-28-22-24(14-16-26(28)29-25)31(19-11-7-3)20-12-8-4/h13-15,21-22H,5-12,16-20H2,1-4H3
InChIKeyOOUCCYFVBOJADK-UHFFFAOYSA-N
XLogP8.35
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.74
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methylene Blue
CID 6099
Giemsa Stain
CID 13735
Methylene Blue Trihydrate
CID 104827
Methylene blue cation
CID 4139
Methylene Green
CID 75889
3H-Phenothiazin-3-one, 7-(dimethylamino)-
CID 73024
N,N-Dimethyl-7-(methylamino)-3H-phenothiazin-3-iminium chloride
CID 68275
Giemsa stain, certified by the Biological Stain Commission
CID 14274774
Azure II
CID 16218618
Dimethylmethylene blue
CID 123898
(7-(Dimethylamino)phenothiazin-3-ylidene)-dimethylazanium;chloride;hydrate
CID 16211647
Azure B (11)
CID 68276

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N,7-N,7-N-tetrabutyl-1H-phenothiazine-3,7-diamine?
The IUPAC name of 3-N,3-N,7-N,7-N-tetrabutyl-1H-phenothiazine-3,7-diamine (CID 91126606) is 3-N,3-N,7-N,7-N-tetrabutyl-1H-phenothiazine-3,7-diamine.
What is the SMILES notation for 3-N,3-N,7-N,7-N-tetrabutyl-1H-phenothiazine-3,7-diamine?
The canonical SMILES for 3-N,3-N,7-N,7-N-tetrabutyl-1H-phenothiazine-3,7-diamine is CCCCN(CCCC)C1=CCC2=Nc3ccc(N(CCCC)CCCC)cc3SC2=C1.
What is the InChIKey of 3-N,3-N,7-N,7-N-tetrabutyl-1H-phenothiazine-3,7-diamine?
The InChIKey is OOUCCYFVBOJADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3S/c1-5-9-17-30(18-10-6-2)23-13-15-25-27(21-23)32-28-22-24(14-16-26(28)29-25)31(19-11-7-3)20-12-8-4/h13-15,21-22H,5-12,16-20H2,1-4H3.
What are the key properties of 3-N,3-N,7-N,7-N-tetrabutyl-1H-phenothiazine-3,7-diamine?
3-N,3-N,7-N,7-N-tetrabutyl-1H-phenothiazine-3,7-diamine has a molecular weight of 453.74 g/mol, XLogP of 8.35, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N,7-N,7-N-tetrabutyl-1H-phenothiazine-3,7-diamine is sourced from PubChem (CID 91126606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).