7-(dimethylamino)-2-nonylphenothiazin-3-one

C23H30N2OS — CID 162659807

IUPAC7-(dimethylamino)-2-nonylphenothiazin-3-one
SMILESCCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=O
InChIInChI=1S/C23H30N2OS/c1-4-5-6-7-8-9-10-11-17-14-20-23(16-21(17)26)27-22-15-18(25(2)3)12-13-19(22)24-20/h12-16H,4-11H2,1-3H3
InChIKeyCJCZBBASBWBIEC-UHFFFAOYSA-N
MW382.57 g/mol
LogP6.12
Rot. Bonds9

About 7-(dimethylamino)-2-nonylphenothiazin-3-one

7-(dimethylamino)-2-nonylphenothiazin-3-one (PubChem CID 162659807) has the molecular formula C23H30N2OS and a molecular weight of 382.57 g/mol. Its IUPAC name is 7-(dimethylamino)-2-nonylphenothiazin-3-one.

Molecular Properties

Compound Name7-(dimethylamino)-2-nonylphenothiazin-3-one
PubChem CID162659807
Molecular FormulaC23H30N2OS
Molecular Weight382.57 g/mol
Exact Mass382.21
IUPAC Name7-(dimethylamino)-2-nonylphenothiazin-3-one
SMILESCCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=O
InChIInChI=1S/C23H30N2OS/c1-4-5-6-7-8-9-10-11-17-14-20-23(16-21(17)26)27-22-15-18(25(2)3)12-13-19(22)24-20/h12-16H,4-11H2,1-3H3
InChIKeyCJCZBBASBWBIEC-UHFFFAOYSA-N
XLogP6.12
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.57
LogP ≤ 56.12
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 7-(dimethylamino)-2-nonylphenothiazin-3-one?
The IUPAC name of 7-(dimethylamino)-2-nonylphenothiazin-3-one (CID 162659807) is 7-(dimethylamino)-2-nonylphenothiazin-3-one.
What is the SMILES notation for 7-(dimethylamino)-2-nonylphenothiazin-3-one?
The canonical SMILES for 7-(dimethylamino)-2-nonylphenothiazin-3-one is CCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=O.
What is the InChIKey of 7-(dimethylamino)-2-nonylphenothiazin-3-one?
The InChIKey is CJCZBBASBWBIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2OS/c1-4-5-6-7-8-9-10-11-17-14-20-23(16-21(17)26)27-22-15-18(25(2)3)12-13-19(22)24-20/h12-16H,4-11H2,1-3H3.
What are the key properties of 7-(dimethylamino)-2-nonylphenothiazin-3-one?
7-(dimethylamino)-2-nonylphenothiazin-3-one has a molecular weight of 382.57 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylamino)-2-nonylphenothiazin-3-one is sourced from PubChem (CID 162659807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).