1-(2-methylheptan-2-yl)-10H-phenothiazine

C20H25NS — CID 54452151

IUPAC1-(2-methylheptan-2-yl)-10H-phenothiazine
SMILESCCCCCC(C)(C)c1cccc2c1Nc1ccccc1S2
InChIInChI=1S/C20H25NS/c1-4-5-8-14-20(2,3)15-10-9-13-18-19(15)21-16-11-6-7-12-17(16)22-18/h6-7,9-13,21H,4-5,8,14H2,1-3H3
InChIKeyWVRFHWPLWCZUJS-UHFFFAOYSA-N
MW311.49 g/mol
LogP6.75
Rot. Bonds5

About 1-(2-methylheptan-2-yl)-10H-phenothiazine

1-(2-methylheptan-2-yl)-10H-phenothiazine (PubChem CID 54452151) has the molecular formula C20H25NS and a molecular weight of 311.49 g/mol. Its IUPAC name is 1-(2-methylheptan-2-yl)-10H-phenothiazine.

Molecular Properties

Compound Name1-(2-methylheptan-2-yl)-10H-phenothiazine
PubChem CID54452151
Molecular FormulaC20H25NS
Molecular Weight311.49 g/mol
Exact Mass311.17
IUPAC Name1-(2-methylheptan-2-yl)-10H-phenothiazine
SMILESCCCCCC(C)(C)c1cccc2c1Nc1ccccc1S2
InChIInChI=1S/C20H25NS/c1-4-5-8-14-20(2,3)15-10-9-13-18-19(15)21-16-11-6-7-12-17(16)22-18/h6-7,9-13,21H,4-5,8,14H2,1-3H3
InChIKeyWVRFHWPLWCZUJS-UHFFFAOYSA-N
XLogP6.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.49
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-10H-phenothiazine;hydrate;tetrahydroiodide
CID 173481515
1,2-di(tetracosyl)-10H-phenothiazine
CID 19756653
1-tert-butyl-2-(2,4,4-trimethylpentan-2-yl)-10H-phenothiazine
CID 69492363
1-methyl-2-(2-methylnonan-2-yl)benzene
CID 173398829
1-phenyl-2-(2,4,4-trimethylpentan-2-yl)-10H-phenothiazine
CID 156780290
2,6-bis(2-methyloctan-2-yl)phenol
CID 87300429
1-[6-(10H-phenothiazin-1-yl)hexyl]-10H-phenothiazine
CID 141242278
1-fluoro-2-(2-methyloctan-2-yl)benzene
CID 155122993
2-(2-methyltetradecan-2-yl)aniline
CID 46835335
1,2-dimethyl-3-(2-methylheptan-2-yl)benzene
CID 175950206
ethane;10H-phenothiazine
CID 90730014
N-(10H-phenothiazin-1-yl)-10H-phenothiazin-1-amine
CID 156694386

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylheptan-2-yl)-10H-phenothiazine?
The IUPAC name of 1-(2-methylheptan-2-yl)-10H-phenothiazine (CID 54452151) is 1-(2-methylheptan-2-yl)-10H-phenothiazine.
What is the SMILES notation for 1-(2-methylheptan-2-yl)-10H-phenothiazine?
The canonical SMILES for 1-(2-methylheptan-2-yl)-10H-phenothiazine is CCCCCC(C)(C)c1cccc2c1Nc1ccccc1S2.
What is the InChIKey of 1-(2-methylheptan-2-yl)-10H-phenothiazine?
The InChIKey is WVRFHWPLWCZUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NS/c1-4-5-8-14-20(2,3)15-10-9-13-18-19(15)21-16-11-6-7-12-17(16)22-18/h6-7,9-13,21H,4-5,8,14H2,1-3H3.
What are the key properties of 1-(2-methylheptan-2-yl)-10H-phenothiazine?
1-(2-methylheptan-2-yl)-10H-phenothiazine has a molecular weight of 311.49 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylheptan-2-yl)-10H-phenothiazine is sourced from PubChem (CID 54452151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).