2-decyl-7-(dimethylamino)phenothiazin-3-one

C24H32N2OS — CID 162643709

IUPAC2-decyl-7-(dimethylamino)phenothiazin-3-one
SMILESCCCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=O
InChIInChI=1S/C24H32N2OS/c1-4-5-6-7-8-9-10-11-12-18-15-21-24(17-22(18)27)28-23-16-19(26(2)3)13-14-20(23)25-21/h13-17H,4-12H2,1-3H3
InChIKeyKCDSGXYOENYFHJ-UHFFFAOYSA-N
MW396.60 g/mol
LogP6.51
Rot. Bonds10

About 2-decyl-7-(dimethylamino)phenothiazin-3-one

2-decyl-7-(dimethylamino)phenothiazin-3-one (PubChem CID 162643709) has the molecular formula C24H32N2OS and a molecular weight of 396.60 g/mol. Its IUPAC name is 2-decyl-7-(dimethylamino)phenothiazin-3-one.

Molecular Properties

Compound Name2-decyl-7-(dimethylamino)phenothiazin-3-one
PubChem CID162643709
Molecular FormulaC24H32N2OS
Molecular Weight396.60 g/mol
Exact Mass396.22
IUPAC Name2-decyl-7-(dimethylamino)phenothiazin-3-one
SMILESCCCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=O
InChIInChI=1S/C24H32N2OS/c1-4-5-6-7-8-9-10-11-12-18-15-21-24(17-22(18)27)28-23-16-19(26(2)3)13-14-20(23)25-21/h13-17H,4-12H2,1-3H3
InChIKeyKCDSGXYOENYFHJ-UHFFFAOYSA-N
XLogP6.51
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.60
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-decyl-7-(dimethylamino)phenothiazin-3-one?
The IUPAC name of 2-decyl-7-(dimethylamino)phenothiazin-3-one (CID 162643709) is 2-decyl-7-(dimethylamino)phenothiazin-3-one.
What is the SMILES notation for 2-decyl-7-(dimethylamino)phenothiazin-3-one?
The canonical SMILES for 2-decyl-7-(dimethylamino)phenothiazin-3-one is CCCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=O.
What is the InChIKey of 2-decyl-7-(dimethylamino)phenothiazin-3-one?
The InChIKey is KCDSGXYOENYFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2OS/c1-4-5-6-7-8-9-10-11-12-18-15-21-24(17-22(18)27)28-23-16-19(26(2)3)13-14-20(23)25-21/h13-17H,4-12H2,1-3H3.
What are the key properties of 2-decyl-7-(dimethylamino)phenothiazin-3-one?
2-decyl-7-(dimethylamino)phenothiazin-3-one has a molecular weight of 396.60 g/mol, XLogP of 6.51, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-7-(dimethylamino)phenothiazin-3-one is sourced from PubChem (CID 162643709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).