10-methyl-1,4-dioctoxyphenothiazine-2,3-dicarbonitrile

C31H41N3O2S — CID 139680602

IUPAC10-methyl-1,4-dioctoxyphenothiazine-2,3-dicarbonitrile
SMILESCCCCCCCCOc1c(C#N)c(C#N)c(OCCCCCCCC)c2c1Sc1ccccc1N2C
InChIInChI=1S/C31H41N3O2S/c1-4-6-8-10-12-16-20-35-29-24(22-32)25(23-33)30(36-21-17-13-11-9-7-5-2)31-28(29)34(3)26-18-14-15-19-27(26)37-31/h14-15,18-19H,4-13,16-17,20-21H2,1-3H3
InChIKeyHEJNDSVJJYUESQ-UHFFFAOYSA-N
MW519.76 g/mol
LogP9.14
Rot. Bonds16

About 10-methyl-1,4-dioctoxyphenothiazine-2,3-dicarbonitrile

10-methyl-1,4-dioctoxyphenothiazine-2,3-dicarbonitrile (PubChem CID 139680602) has the molecular formula C31H41N3O2S and a molecular weight of 519.76 g/mol. Its IUPAC name is 10-methyl-1,4-dioctoxyphenothiazine-2,3-dicarbonitrile.

Molecular Properties

Compound Name10-methyl-1,4-dioctoxyphenothiazine-2,3-dicarbonitrile
PubChem CID139680602
Molecular FormulaC31H41N3O2S
Molecular Weight519.76 g/mol
Exact Mass519.29
IUPAC Name10-methyl-1,4-dioctoxyphenothiazine-2,3-dicarbonitrile
SMILESCCCCCCCCOc1c(C#N)c(C#N)c(OCCCCCCCC)c2c1Sc1ccccc1N2C
InChIInChI=1S/C31H41N3O2S/c1-4-6-8-10-12-16-20-35-29-24(22-32)25(23-33)30(36-21-17-13-11-9-7-5-2)31-28(29)34(3)26-18-14-15-19-27(26)37-31/h14-15,18-19H,4-13,16-17,20-21H2,1-3H3
InChIKeyHEJNDSVJJYUESQ-UHFFFAOYSA-N
XLogP9.14
TPSA69.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.76
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 10-methyl-1,4-dioctoxyphenothiazine-2,3-dicarbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

1-heptoxy-4-(3-methylbutoxy)-10-propylphenothiazine-2,3-dicarbonitrile
CID 139680609
1-(2-methoxypropoxy)-10-methyl-4-(3-methylbutoxy)phenothiazine-2,3-dicarbonitrile
CID 139680521
1,4-dihexoxy-10H-phenothiazine-2,3-dicarbonitrile
CID 139680561
2-butyl-5-iodo-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile
CID 170275415
10-methyl-3,4-dioctylphenothiazine
CID 20563193
1,4-dibutoxyanthracene-2,3-dicarbonitrile
CID 118040405
1-(2,2-diethoxyethoxy)-10-propylphenothiazine-2,3-dicarbonitrile
CID 139680491
2-hexoxynaphthalene-1-carbonitrile
CID 22685453
9,10-dioctoxyanthracene
CID 21304201
3,6-dihexoxy-4,5-dipyridin-3-yloxybenzene-1,2-dicarbonitrile
CID 150582810
10-butylphenothiazine;hydrate;tetrahydroiodide
CID 173485866
1,5-dihexoxynaphthalene-2,6-dicarbonitrile
CID 10667387

Frequently Asked Questions

What is the IUPAC name of 10-methyl-1,4-dioctoxyphenothiazine-2,3-dicarbonitrile?
The IUPAC name of 10-methyl-1,4-dioctoxyphenothiazine-2,3-dicarbonitrile (CID 139680602) is 10-methyl-1,4-dioctoxyphenothiazine-2,3-dicarbonitrile.
What is the SMILES notation for 10-methyl-1,4-dioctoxyphenothiazine-2,3-dicarbonitrile?
The canonical SMILES for 10-methyl-1,4-dioctoxyphenothiazine-2,3-dicarbonitrile is CCCCCCCCOc1c(C#N)c(C#N)c(OCCCCCCCC)c2c1Sc1ccccc1N2C.
What is the InChIKey of 10-methyl-1,4-dioctoxyphenothiazine-2,3-dicarbonitrile?
The InChIKey is HEJNDSVJJYUESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O2S/c1-4-6-8-10-12-16-20-35-29-24(22-32)25(23-33)30(36-21-17-13-11-9-7-5-2)31-28(29)34(3)26-18-14-15-19-27(26)37-31/h14-15,18-19H,4-13,16-17,20-21H2,1-3H3.
What are the key properties of 10-methyl-1,4-dioctoxyphenothiazine-2,3-dicarbonitrile?
10-methyl-1,4-dioctoxyphenothiazine-2,3-dicarbonitrile has a molecular weight of 519.76 g/mol, XLogP of 9.14, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-1,4-dioctoxyphenothiazine-2,3-dicarbonitrile is sourced from PubChem (CID 139680602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).