[7-(dimethylamino)-2-nonylphenothiazin-3-ylidene]-dimethylazanium iodide

C25H36IN3S — CID 162673164

IUPAC[7-(dimethylamino)-2-nonylphenothiazin-3-ylidene]-dimethylazanium iodide
SMILESCCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=[N+](C)C.[I-]
InChIInChI=1S/C25H36N3S.HI/c1-6-7-8-9-10-11-12-13-19-16-22-25(18-23(19)28(4)5)29-24-17-20(27(2)3)14-15-21(24)26-22;/h14-18H,6-13H2,1-5H3;1H/q+1;/p-1
InChIKeyDQNWGHLRFKULFT-UHFFFAOYSA-M
MW537.56 g/mol
LogP2.80
Rot. Bonds9

About [7-(dimethylamino)-2-nonylphenothiazin-3-ylidene]-dimethylazanium iodide

[7-(dimethylamino)-2-nonylphenothiazin-3-ylidene]-dimethylazanium iodide (PubChem CID 162673164) has the molecular formula C25H36IN3S and a molecular weight of 537.56 g/mol. Its IUPAC name is [7-(dimethylamino)-2-nonylphenothiazin-3-ylidene]-dimethylazanium iodide.

Molecular Properties

Compound Name[7-(dimethylamino)-2-nonylphenothiazin-3-ylidene]-dimethylazanium iodide
PubChem CID162673164
Molecular FormulaC25H36IN3S
Molecular Weight537.56 g/mol
Exact Mass537.17
IUPAC Name[7-(dimethylamino)-2-nonylphenothiazin-3-ylidene]-dimethylazanium iodide
SMILESCCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=[N+](C)C.[I-]
InChIInChI=1S/C25H36N3S.HI/c1-6-7-8-9-10-11-12-13-19-16-22-25(18-23(19)28(4)5)29-24-17-20(27(2)3)14-15-21(24)26-22;/h14-18H,6-13H2,1-5H3;1H/q+1;/p-1
InChIKeyDQNWGHLRFKULFT-UHFFFAOYSA-M
XLogP2.80
TPSA19.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.56
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(dimethylamino)-2-nonylphenothiazin-3-ylidene]-dimethylazanium iodide?
The IUPAC name of [7-(dimethylamino)-2-nonylphenothiazin-3-ylidene]-dimethylazanium iodide (CID 162673164) is [7-(dimethylamino)-2-nonylphenothiazin-3-ylidene]-dimethylazanium iodide.
What is the SMILES notation for [7-(dimethylamino)-2-nonylphenothiazin-3-ylidene]-dimethylazanium iodide?
The canonical SMILES for [7-(dimethylamino)-2-nonylphenothiazin-3-ylidene]-dimethylazanium iodide is CCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=[N+](C)C.[I-].
What is the InChIKey of [7-(dimethylamino)-2-nonylphenothiazin-3-ylidene]-dimethylazanium iodide?
The InChIKey is DQNWGHLRFKULFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H36N3S.HI/c1-6-7-8-9-10-11-12-13-19-16-22-25(18-23(19)28(4)5)29-24-17-20(27(2)3)14-15-21(24)26-22;/h14-18H,6-13H2,1-5H3;1H/q+1;/p-1.
What are the key properties of [7-(dimethylamino)-2-nonylphenothiazin-3-ylidene]-dimethylazanium iodide?
[7-(dimethylamino)-2-nonylphenothiazin-3-ylidene]-dimethylazanium iodide has a molecular weight of 537.56 g/mol, XLogP of 2.80, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(dimethylamino)-2-nonylphenothiazin-3-ylidene]-dimethylazanium iodide is sourced from PubChem (CID 162673164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).