10-methyl-3,4-dioctylphenothiazine

C29H43NS — CID 20563193

IUPAC10-methyl-3,4-dioctylphenothiazine
SMILESCCCCCCCCc1ccc2c(c1CCCCCCCC)Sc1ccccc1N2C
InChIInChI=1S/C29H43NS/c1-4-6-8-10-12-14-18-24-22-23-27-29(25(24)19-15-13-11-9-7-5-2)31-28-21-17-16-20-26(28)30(27)3/h16-17,20-23H,4-15,18-19H2,1-3H3
InChIKeyCZCYKCHLLCRVOX-UHFFFAOYSA-N
MW437.74 g/mol
LogP9.73
Rot. Bonds14

About 10-methyl-3,4-dioctylphenothiazine

10-methyl-3,4-dioctylphenothiazine (PubChem CID 20563193) has the molecular formula C29H43NS and a molecular weight of 437.74 g/mol. Its IUPAC name is 10-methyl-3,4-dioctylphenothiazine.

Molecular Properties

Compound Name10-methyl-3,4-dioctylphenothiazine
PubChem CID20563193
Molecular FormulaC29H43NS
Molecular Weight437.74 g/mol
Exact Mass437.31
IUPAC Name10-methyl-3,4-dioctylphenothiazine
SMILESCCCCCCCCc1ccc2c(c1CCCCCCCC)Sc1ccccc1N2C
InChIInChI=1S/C29H43NS/c1-4-6-8-10-12-14-18-24-22-23-27-29(25(24)19-15-13-11-9-7-5-2)31-28-21-17-16-20-26(28)30(27)3/h16-17,20-23H,4-15,18-19H2,1-3H3
InChIKeyCZCYKCHLLCRVOX-UHFFFAOYSA-N
XLogP9.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.74
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-di(tetracosyl)-10H-phenothiazine
CID 19756653
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1,2-didecylnaphthalene
CID 22410831
1,2-di(icosyl)naphthalene
CID 90782201
1,2-dibutyl-3-dodecylbenzene
CID 91050964
1,2-dipentylbenzene;1,2,3-tripentylbenzene
CID 161479121
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1-dodecyl-2-hexylbenzene
CID 19371073
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1-nonyl-2-pentylbenzene
CID 54050070

Frequently Asked Questions

What is the IUPAC name of 10-methyl-3,4-dioctylphenothiazine?
The IUPAC name of 10-methyl-3,4-dioctylphenothiazine (CID 20563193) is 10-methyl-3,4-dioctylphenothiazine.
What is the SMILES notation for 10-methyl-3,4-dioctylphenothiazine?
The canonical SMILES for 10-methyl-3,4-dioctylphenothiazine is CCCCCCCCc1ccc2c(c1CCCCCCCC)Sc1ccccc1N2C.
What is the InChIKey of 10-methyl-3,4-dioctylphenothiazine?
The InChIKey is CZCYKCHLLCRVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NS/c1-4-6-8-10-12-14-18-24-22-23-27-29(25(24)19-15-13-11-9-7-5-2)31-28-21-17-16-20-26(28)30(27)3/h16-17,20-23H,4-15,18-19H2,1-3H3.
What are the key properties of 10-methyl-3,4-dioctylphenothiazine?
10-methyl-3,4-dioctylphenothiazine has a molecular weight of 437.74 g/mol, XLogP of 9.73, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-3,4-dioctylphenothiazine is sourced from PubChem (CID 20563193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).