1,4-dimethyl-7-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenothiazin-3-one

C29H35NO2S — CID 123265772

IUPAC1,4-dimethyl-7-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenothiazin-3-one
SMILESCC(C)=CCCC(C)=CCCC(C)=CCOc1ccc2nc3c(C)cc(=O)c(C)c-3sc2c1
InChIInChI=1S/C29H35NO2S/c1-19(2)9-7-10-20(3)11-8-12-21(4)15-16-32-24-13-14-25-27(18-24)33-29-23(6)26(31)17-22(5)28(29)30-25/h9,11,13-15,17-18H,7-8,10,12,16H2,1-6H3
InChIKeyKUZOJWFLUIUNHR-UHFFFAOYSA-N
MW461.67 g/mol
LogP8.18
Rot. Bonds9

About 1,4-dimethyl-7-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenothiazin-3-one

1,4-dimethyl-7-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenothiazin-3-one (PubChem CID 123265772) has the molecular formula C29H35NO2S and a molecular weight of 461.67 g/mol. Its IUPAC name is 1,4-dimethyl-7-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenothiazin-3-one.

Molecular Properties

Compound Name1,4-dimethyl-7-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenothiazin-3-one
PubChem CID123265772
Molecular FormulaC29H35NO2S
Molecular Weight461.67 g/mol
Exact Mass461.24
IUPAC Name1,4-dimethyl-7-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenothiazin-3-one
SMILESCC(C)=CCCC(C)=CCCC(C)=CCOc1ccc2nc3c(C)cc(=O)c(C)c-3sc2c1
InChIInChI=1S/C29H35NO2S/c1-19(2)9-7-10-20(3)11-8-12-21(4)15-16-32-24-13-14-25-27(18-24)33-29-23(6)26(31)17-22(5)28(29)30-25/h9,11,13-15,17-18H,7-8,10,12,16H2,1-6H3
InChIKeyKUZOJWFLUIUNHR-UHFFFAOYSA-N
XLogP8.18
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.67
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[6-(3,7-dimethylocta-2,6-dienoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 68636978
6-(3,7-dimethylocta-2,6-dienoxy)-2H-naphthalen-1-one
CID 142633096
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;7-(3-methylbut-2-enoxy)chromen-2-one
CID 145196276
4-(3,7-dimethylocta-2,6-dienoxy)-2-hydroxybenzoic acid
CID 54278748
4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid
CID 54274018
1-tert-butyl-4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]benzene
CID 5383734
1,3,5-trimethyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene
CID 59672021
3,4,7-tris[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one
CID 22854151
7-butoxy-1,2-dimethoxy-4-methylphenothiazin-3-one
CID 90436452
ethyl (Z)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-methylprop-2-enoate
CID 168749356
(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-3-[2-hydroxy-4-(methoxymethoxy)phenyl]prop-2-en-1-one
CID 100960826
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-hydroxy-N-(2-hydroxyethyl)benzamide
CID 69130580

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-7-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenothiazin-3-one?
The IUPAC name of 1,4-dimethyl-7-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenothiazin-3-one (CID 123265772) is 1,4-dimethyl-7-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenothiazin-3-one.
What is the SMILES notation for 1,4-dimethyl-7-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenothiazin-3-one?
The canonical SMILES for 1,4-dimethyl-7-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenothiazin-3-one is CC(C)=CCCC(C)=CCCC(C)=CCOc1ccc2nc3c(C)cc(=O)c(C)c-3sc2c1.
What is the InChIKey of 1,4-dimethyl-7-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenothiazin-3-one?
The InChIKey is KUZOJWFLUIUNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO2S/c1-19(2)9-7-10-20(3)11-8-12-21(4)15-16-32-24-13-14-25-27(18-24)33-29-23(6)26(31)17-22(5)28(29)30-25/h9,11,13-15,17-18H,7-8,10,12,16H2,1-6H3.
What are the key properties of 1,4-dimethyl-7-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenothiazin-3-one?
1,4-dimethyl-7-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenothiazin-3-one has a molecular weight of 461.67 g/mol, XLogP of 8.18, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-7-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenothiazin-3-one is sourced from PubChem (CID 123265772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).