1-methoxy-2,4-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phenothiazin-3-one

C31H39NO2S — CID 90443795

IUPAC1-methoxy-2,4-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phenothiazin-3-one
SMILESCOc1c2nc3cc(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)ccc3sc-2c(C)c(=O)c1C
InChIInChI=1S/C31H39NO2S/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-25-17-18-27-26(19-25)32-28-30(34-7)23(5)29(33)24(6)31(28)35-27/h11,13,15,17-19H,8-10,12,14,16H2,1-7H3/b21-13+,22-15+
InChIKeyHDFUDBNCTWDJFE-NTZRDTQNSA-N
MW489.73 g/mol
LogP8.74
Rot. Bonds10

About 1-methoxy-2,4-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phenothiazin-3-one

1-methoxy-2,4-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phenothiazin-3-one (PubChem CID 90443795) has the molecular formula C31H39NO2S and a molecular weight of 489.73 g/mol. Its IUPAC name is 1-methoxy-2,4-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phenothiazin-3-one.

Molecular Properties

Compound Name1-methoxy-2,4-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phenothiazin-3-one
PubChem CID90443795
Molecular FormulaC31H39NO2S
Molecular Weight489.73 g/mol
Exact Mass489.27
IUPAC Name1-methoxy-2,4-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phenothiazin-3-one
SMILESCOc1c2nc3cc(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)ccc3sc-2c(C)c(=O)c1C
InChIInChI=1S/C31H39NO2S/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-25-17-18-27-26(19-25)32-28-30(34-7)23(5)29(33)24(6)31(28)35-27/h11,13,15,17-19H,8-10,12,14,16H2,1-7H3/b21-13+,22-15+
InChIKeyHDFUDBNCTWDJFE-NTZRDTQNSA-N
XLogP8.74
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.73
LogP ≤ 58.74
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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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2,4-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phenothiazin-3-one?
The IUPAC name of 1-methoxy-2,4-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phenothiazin-3-one (CID 90443795) is 1-methoxy-2,4-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phenothiazin-3-one.
What is the SMILES notation for 1-methoxy-2,4-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phenothiazin-3-one?
The canonical SMILES for 1-methoxy-2,4-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phenothiazin-3-one is COc1c2nc3cc(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)ccc3sc-2c(C)c(=O)c1C.
What is the InChIKey of 1-methoxy-2,4-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phenothiazin-3-one?
The InChIKey is HDFUDBNCTWDJFE-NTZRDTQNSA-N. The full InChI is InChI=1S/C31H39NO2S/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-25-17-18-27-26(19-25)32-28-30(34-7)23(5)29(33)24(6)31(28)35-27/h11,13,15,17-19H,8-10,12,14,16H2,1-7H3/b21-13+,22-15+.
What are the key properties of 1-methoxy-2,4-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phenothiazin-3-one?
1-methoxy-2,4-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phenothiazin-3-one has a molecular weight of 489.73 g/mol, XLogP of 8.74, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2,4-dimethyl-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phenothiazin-3-one is sourced from PubChem (CID 90443795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).