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

C28H42IN3S — CID 162667216

IUPAC[7-(dimethylamino)-2-dodecylphenothiazin-3-ylidene]-dimethylazanium iodide
SMILESCCCCCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=[N+](C)C.[I-]
InChIInChI=1S/C28H42N3S.HI/c1-6-7-8-9-10-11-12-13-14-15-16-22-19-25-28(21-26(22)31(4)5)32-27-20-23(30(2)3)17-18-24(27)29-25;/h17-21H,6-16H2,1-5H3;1H/q+1;/p-1
InChIKeyDGRNPIDEJATVNQ-UHFFFAOYSA-M
MW579.64 g/mol
LogP3.97
Rot. Bonds12

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

[7-(dimethylamino)-2-dodecylphenothiazin-3-ylidene]-dimethylazanium iodide (PubChem CID 162667216) has the molecular formula C28H42IN3S and a molecular weight of 579.64 g/mol. Its IUPAC name is [7-(dimethylamino)-2-dodecylphenothiazin-3-ylidene]-dimethylazanium iodide.

Molecular Properties

Compound Name[7-(dimethylamino)-2-dodecylphenothiazin-3-ylidene]-dimethylazanium iodide
PubChem CID162667216
Molecular FormulaC28H42IN3S
Molecular Weight579.64 g/mol
Exact Mass579.21
IUPAC Name[7-(dimethylamino)-2-dodecylphenothiazin-3-ylidene]-dimethylazanium iodide
SMILESCCCCCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=[N+](C)C.[I-]
InChIInChI=1S/C28H42N3S.HI/c1-6-7-8-9-10-11-12-13-14-15-16-22-19-25-28(21-26(22)31(4)5)32-27-20-23(30(2)3)17-18-24(27)29-25;/h17-21H,6-16H2,1-5H3;1H/q+1;/p-1
InChIKeyDGRNPIDEJATVNQ-UHFFFAOYSA-M
XLogP3.97
TPSA19.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.64
LogP ≤ 53.97
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-dodecylphenothiazin-3-ylidene]-dimethylazanium iodide?
The IUPAC name of [7-(dimethylamino)-2-dodecylphenothiazin-3-ylidene]-dimethylazanium iodide (CID 162667216) is [7-(dimethylamino)-2-dodecylphenothiazin-3-ylidene]-dimethylazanium iodide.
What is the SMILES notation for [7-(dimethylamino)-2-dodecylphenothiazin-3-ylidene]-dimethylazanium iodide?
The canonical SMILES for [7-(dimethylamino)-2-dodecylphenothiazin-3-ylidene]-dimethylazanium iodide is CCCCCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=[N+](C)C.[I-].
What is the InChIKey of [7-(dimethylamino)-2-dodecylphenothiazin-3-ylidene]-dimethylazanium iodide?
The InChIKey is DGRNPIDEJATVNQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H42N3S.HI/c1-6-7-8-9-10-11-12-13-14-15-16-22-19-25-28(21-26(22)31(4)5)32-27-20-23(30(2)3)17-18-24(27)29-25;/h17-21H,6-16H2,1-5H3;1H/q+1;/p-1.
What are the key properties of [7-(dimethylamino)-2-dodecylphenothiazin-3-ylidene]-dimethylazanium iodide?
[7-(dimethylamino)-2-dodecylphenothiazin-3-ylidene]-dimethylazanium iodide has a molecular weight of 579.64 g/mol, XLogP of 3.97, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(dimethylamino)-2-dodecylphenothiazin-3-ylidene]-dimethylazanium iodide is sourced from PubChem (CID 162667216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).