3-N,3-N,7-N,7-N-tetrabutyl-10H-phenothiazine-3,7-diamine

C28H43N3S — CID 21441331

IUPAC3-N,3-N,7-N,7-N-tetrabutyl-10H-phenothiazine-3,7-diamine
SMILESCCCCN(CCCC)c1ccc2c(c1)Sc1cc(N(CCCC)CCCC)ccc1N2
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/h13-16,21-22,29H,5-12,17-20H2,1-4H3
InChIKeyXXYYWJSQCLJKBB-UHFFFAOYSA-N
MW453.74 g/mol
LogP8.71
Rot. Bonds14

About 3-N,3-N,7-N,7-N-tetrabutyl-10H-phenothiazine-3,7-diamine

3-N,3-N,7-N,7-N-tetrabutyl-10H-phenothiazine-3,7-diamine (PubChem CID 21441331) 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-10H-phenothiazine-3,7-diamine.

Molecular Properties

Compound Name3-N,3-N,7-N,7-N-tetrabutyl-10H-phenothiazine-3,7-diamine
PubChem CID21441331
Molecular FormulaC28H43N3S
Molecular Weight453.74 g/mol
Exact Mass453.32
IUPAC Name3-N,3-N,7-N,7-N-tetrabutyl-10H-phenothiazine-3,7-diamine
SMILESCCCCN(CCCC)c1ccc2c(c1)Sc1cc(N(CCCC)CCCC)ccc1N2
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/h13-16,21-22,29H,5-12,17-20H2,1-4H3
InChIKeyXXYYWJSQCLJKBB-UHFFFAOYSA-N
XLogP8.71
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.74
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-N,3-N,7-N,7-N-tetrabutyl-10H-phenothiazine-3,7-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N,7-N,7-N-tetrabutyl-10H-phenothiazine-3,7-diamine?
The IUPAC name of 3-N,3-N,7-N,7-N-tetrabutyl-10H-phenothiazine-3,7-diamine (CID 21441331) is 3-N,3-N,7-N,7-N-tetrabutyl-10H-phenothiazine-3,7-diamine.
What is the SMILES notation for 3-N,3-N,7-N,7-N-tetrabutyl-10H-phenothiazine-3,7-diamine?
The canonical SMILES for 3-N,3-N,7-N,7-N-tetrabutyl-10H-phenothiazine-3,7-diamine is CCCCN(CCCC)c1ccc2c(c1)Sc1cc(N(CCCC)CCCC)ccc1N2.
What is the InChIKey of 3-N,3-N,7-N,7-N-tetrabutyl-10H-phenothiazine-3,7-diamine?
The InChIKey is XXYYWJSQCLJKBB-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/h13-16,21-22,29H,5-12,17-20H2,1-4H3.
What are the key properties of 3-N,3-N,7-N,7-N-tetrabutyl-10H-phenothiazine-3,7-diamine?
3-N,3-N,7-N,7-N-tetrabutyl-10H-phenothiazine-3,7-diamine has a molecular weight of 453.74 g/mol, XLogP of 8.71, 14 rotatable bonds, 1 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-10H-phenothiazine-3,7-diamine is sourced from PubChem (CID 21441331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).