2-benzyl-7-N,7-N-diethyl-10H-phenothiazine-3,7-diamine

C23H25N3S — CID 67403241

IUPAC2-benzyl-7-N,7-N-diethyl-10H-phenothiazine-3,7-diamine
SMILESCCN(CC)c1ccc2c(c1)Sc1cc(N)c(Cc3ccccc3)cc1N2
InChIInChI=1S/C23H25N3S/c1-3-26(4-2)18-10-11-20-22(14-18)27-23-15-19(24)17(13-21(23)25-20)12-16-8-6-5-7-9-16/h5-11,13-15,25H,3-4,12,24H2,1-2H3
InChIKeySJIRVNKIJDUNMV-UHFFFAOYSA-N
MW375.54 g/mol
LogP5.91
Rot. Bonds5

About 2-benzyl-7-N,7-N-diethyl-10H-phenothiazine-3,7-diamine

2-benzyl-7-N,7-N-diethyl-10H-phenothiazine-3,7-diamine (PubChem CID 67403241) has the molecular formula C23H25N3S and a molecular weight of 375.54 g/mol. Its IUPAC name is 2-benzyl-7-N,7-N-diethyl-10H-phenothiazine-3,7-diamine.

Molecular Properties

Compound Name2-benzyl-7-N,7-N-diethyl-10H-phenothiazine-3,7-diamine
PubChem CID67403241
Molecular FormulaC23H25N3S
Molecular Weight375.54 g/mol
Exact Mass375.18
IUPAC Name2-benzyl-7-N,7-N-diethyl-10H-phenothiazine-3,7-diamine
SMILESCCN(CC)c1ccc2c(c1)Sc1cc(N)c(Cc3ccccc3)cc1N2
InChIInChI=1S/C23H25N3S/c1-3-26(4-2)18-10-11-20-22(14-18)27-23-15-19(24)17(13-21(23)25-20)12-16-8-6-5-7-9-16/h5-11,13-15,25H,3-4,12,24H2,1-2H3
InChIKeySJIRVNKIJDUNMV-UHFFFAOYSA-N
XLogP5.91
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.54
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-N,7-N-diethyl-10H-phenothiazine-3,7-diamine?
The IUPAC name of 2-benzyl-7-N,7-N-diethyl-10H-phenothiazine-3,7-diamine (CID 67403241) is 2-benzyl-7-N,7-N-diethyl-10H-phenothiazine-3,7-diamine.
What is the SMILES notation for 2-benzyl-7-N,7-N-diethyl-10H-phenothiazine-3,7-diamine?
The canonical SMILES for 2-benzyl-7-N,7-N-diethyl-10H-phenothiazine-3,7-diamine is CCN(CC)c1ccc2c(c1)Sc1cc(N)c(Cc3ccccc3)cc1N2.
What is the InChIKey of 2-benzyl-7-N,7-N-diethyl-10H-phenothiazine-3,7-diamine?
The InChIKey is SJIRVNKIJDUNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3S/c1-3-26(4-2)18-10-11-20-22(14-18)27-23-15-19(24)17(13-21(23)25-20)12-16-8-6-5-7-9-16/h5-11,13-15,25H,3-4,12,24H2,1-2H3.
What are the key properties of 2-benzyl-7-N,7-N-diethyl-10H-phenothiazine-3,7-diamine?
2-benzyl-7-N,7-N-diethyl-10H-phenothiazine-3,7-diamine has a molecular weight of 375.54 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-N,7-N-diethyl-10H-phenothiazine-3,7-diamine is sourced from PubChem (CID 67403241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).