4-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-1,2-dimethylphenothiazin-3-one

C34H45NO2S — CID 90436531

IUPAC4-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-1,2-dimethylphenothiazin-3-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@](C)(O)CCc1c2sc3ccccc3nc-2c(C)c(C)c1=O
InChIInChI=1S/C34H45NO2S/c1-23(2)13-10-14-24(3)15-11-16-25(4)17-12-21-34(7,37)22-20-28-32(36)27(6)26(5)31-33(28)38-30-19-9-8-18-29(30)35-31/h8-9,13,15,17-19,37H,10-12,14,16,20-22H2,1-7H3/b24-15+,25-17+/t34-/m1/s1
InChIKeyZTBWHTYEUJMKBL-IDLWGITNSA-N
MW531.81 g/mol
LogP9.26
Rot. Bonds12

About 4-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-1,2-dimethylphenothiazin-3-one

4-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-1,2-dimethylphenothiazin-3-one (PubChem CID 90436531) has the molecular formula C34H45NO2S and a molecular weight of 531.81 g/mol. Its IUPAC name is 4-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-1,2-dimethylphenothiazin-3-one.

Molecular Properties

Compound Name4-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-1,2-dimethylphenothiazin-3-one
PubChem CID90436531
Molecular FormulaC34H45NO2S
Molecular Weight531.81 g/mol
Exact Mass531.32
IUPAC Name4-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-1,2-dimethylphenothiazin-3-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@](C)(O)CCc1c2sc3ccccc3nc-2c(C)c(C)c1=O
InChIInChI=1S/C34H45NO2S/c1-23(2)13-10-14-24(3)15-11-16-25(4)17-12-21-34(7,37)22-20-28-32(36)27(6)26(5)31-33(28)38-30-19-9-8-18-29(30)35-31/h8-9,13,15,17-19,37H,10-12,14,16,20-22H2,1-7H3/b24-15+,25-17+/t34-/m1/s1
InChIKeyZTBWHTYEUJMKBL-IDLWGITNSA-N
XLogP9.26
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.81
LogP ≤ 59.26
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-1,2-dimethylphenothiazin-3-one?
The IUPAC name of 4-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-1,2-dimethylphenothiazin-3-one (CID 90436531) is 4-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-1,2-dimethylphenothiazin-3-one.
What is the SMILES notation for 4-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-1,2-dimethylphenothiazin-3-one?
The canonical SMILES for 4-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-1,2-dimethylphenothiazin-3-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@](C)(O)CCc1c2sc3ccccc3nc-2c(C)c(C)c1=O.
What is the InChIKey of 4-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-1,2-dimethylphenothiazin-3-one?
The InChIKey is ZTBWHTYEUJMKBL-IDLWGITNSA-N. The full InChI is InChI=1S/C34H45NO2S/c1-23(2)13-10-14-24(3)15-11-16-25(4)17-12-21-34(7,37)22-20-28-32(36)27(6)26(5)31-33(28)38-30-19-9-8-18-29(30)35-31/h8-9,13,15,17-19,37H,10-12,14,16,20-22H2,1-7H3/b24-15+,25-17+/t34-/m1/s1.
What are the key properties of 4-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-1,2-dimethylphenothiazin-3-one?
4-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-1,2-dimethylphenothiazin-3-one has a molecular weight of 531.81 g/mol, XLogP of 9.26, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-1,2-dimethylphenothiazin-3-one is sourced from PubChem (CID 90436531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).