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

C27H40IN3S — CID 122473342

IUPAC[7-(dimethylamino)-2-undecylphenothiazin-3-ylidene]-dimethylazanium iodide
SMILESCCCCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=[N+](C)C.[I-]
InChIInChI=1S/C27H40N3S.HI/c1-6-7-8-9-10-11-12-13-14-15-21-18-24-27(20-25(21)30(4)5)31-26-19-22(29(2)3)16-17-23(26)28-24;/h16-20H,6-15H2,1-5H3;1H/q+1;/p-1
InChIKeyYFTXFBIVJDSCEP-UHFFFAOYSA-M
MW565.61 g/mol
LogP3.58
Rot. Bonds11

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

[7-(dimethylamino)-2-undecylphenothiazin-3-ylidene]-dimethylazanium iodide (PubChem CID 122473342) has the molecular formula C27H40IN3S and a molecular weight of 565.61 g/mol. Its IUPAC name is [7-(dimethylamino)-2-undecylphenothiazin-3-ylidene]-dimethylazanium iodide.

Molecular Properties

Compound Name[7-(dimethylamino)-2-undecylphenothiazin-3-ylidene]-dimethylazanium iodide
PubChem CID122473342
Molecular FormulaC27H40IN3S
Molecular Weight565.61 g/mol
Exact Mass565.20
IUPAC Name[7-(dimethylamino)-2-undecylphenothiazin-3-ylidene]-dimethylazanium iodide
SMILESCCCCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=[N+](C)C.[I-]
InChIInChI=1S/C27H40N3S.HI/c1-6-7-8-9-10-11-12-13-14-15-21-18-24-27(20-25(21)30(4)5)31-26-19-22(29(2)3)16-17-23(26)28-24;/h16-20H,6-15H2,1-5H3;1H/q+1;/p-1
InChIKeyYFTXFBIVJDSCEP-UHFFFAOYSA-M
XLogP3.58
TPSA19.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.61
LogP ≤ 53.58
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-undecylphenothiazin-3-ylidene]-dimethylazanium iodide?
The IUPAC name of [7-(dimethylamino)-2-undecylphenothiazin-3-ylidene]-dimethylazanium iodide (CID 122473342) is [7-(dimethylamino)-2-undecylphenothiazin-3-ylidene]-dimethylazanium iodide.
What is the SMILES notation for [7-(dimethylamino)-2-undecylphenothiazin-3-ylidene]-dimethylazanium iodide?
The canonical SMILES for [7-(dimethylamino)-2-undecylphenothiazin-3-ylidene]-dimethylazanium iodide is CCCCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=[N+](C)C.[I-].
What is the InChIKey of [7-(dimethylamino)-2-undecylphenothiazin-3-ylidene]-dimethylazanium iodide?
The InChIKey is YFTXFBIVJDSCEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H40N3S.HI/c1-6-7-8-9-10-11-12-13-14-15-21-18-24-27(20-25(21)30(4)5)31-26-19-22(29(2)3)16-17-23(26)28-24;/h16-20H,6-15H2,1-5H3;1H/q+1;/p-1.
What are the key properties of [7-(dimethylamino)-2-undecylphenothiazin-3-ylidene]-dimethylazanium iodide?
[7-(dimethylamino)-2-undecylphenothiazin-3-ylidene]-dimethylazanium iodide has a molecular weight of 565.61 g/mol, XLogP of 3.58, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(dimethylamino)-2-undecylphenothiazin-3-ylidene]-dimethylazanium iodide is sourced from PubChem (CID 122473342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).