3,7-dimethyl-10-octadecylphenothiazine

C32H49NS — CID 135023420

IUPAC3,7-dimethyl-10-octadecylphenothiazine
SMILESCCCCCCCCCCCCCCCCCCN1c2ccc(C)cc2Sc2cc(C)ccc21
InChIInChI=1S/C32H49NS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-33-29-22-20-27(2)25-31(29)34-32-26-28(3)21-23-30(32)33/h20-23,25-26H,4-19,24H2,1-3H3
InChIKeyWJJRSBCWYHOSKC-UHFFFAOYSA-N
MW479.82 g/mol
LogP11.17
Rot. Bonds17

About 3,7-dimethyl-10-octadecylphenothiazine

3,7-dimethyl-10-octadecylphenothiazine (PubChem CID 135023420) has the molecular formula C32H49NS and a molecular weight of 479.82 g/mol. Its IUPAC name is 3,7-dimethyl-10-octadecylphenothiazine.

Molecular Properties

Compound Name3,7-dimethyl-10-octadecylphenothiazine
PubChem CID135023420
Molecular FormulaC32H49NS
Molecular Weight479.82 g/mol
Exact Mass479.36
IUPAC Name3,7-dimethyl-10-octadecylphenothiazine
SMILESCCCCCCCCCCCCCCCCCCN1c2ccc(C)cc2Sc2cc(C)ccc21
InChIInChI=1S/C32H49NS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-33-29-22-20-27(2)25-31(29)34-32-26-28(3)21-23-30(32)33/h20-23,25-26H,4-19,24H2,1-3H3
InChIKeyWJJRSBCWYHOSKC-UHFFFAOYSA-N
XLogP11.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.82
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,7-dimethyl-10-octadecylphenothiazine 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 3,7-dimethyl-10-octadecylphenothiazine?
The IUPAC name of 3,7-dimethyl-10-octadecylphenothiazine (CID 135023420) is 3,7-dimethyl-10-octadecylphenothiazine.
What is the SMILES notation for 3,7-dimethyl-10-octadecylphenothiazine?
The canonical SMILES for 3,7-dimethyl-10-octadecylphenothiazine is CCCCCCCCCCCCCCCCCCN1c2ccc(C)cc2Sc2cc(C)ccc21.
What is the InChIKey of 3,7-dimethyl-10-octadecylphenothiazine?
The InChIKey is WJJRSBCWYHOSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49NS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-33-29-22-20-27(2)25-31(29)34-32-26-28(3)21-23-30(32)33/h20-23,25-26H,4-19,24H2,1-3H3.
What are the key properties of 3,7-dimethyl-10-octadecylphenothiazine?
3,7-dimethyl-10-octadecylphenothiazine has a molecular weight of 479.82 g/mol, XLogP of 11.17, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-10-octadecylphenothiazine is sourced from PubChem (CID 135023420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).