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

C26H38IN3S — CID 162645961

IUPAC[2-decyl-7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium iodide
SMILESCCCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=[N+](C)C.[I-]
InChIInChI=1S/C26H38N3S.HI/c1-6-7-8-9-10-11-12-13-14-20-17-23-26(19-24(20)29(4)5)30-25-18-21(28(2)3)15-16-22(25)27-23;/h15-19H,6-14H2,1-5H3;1H/q+1;/p-1
InChIKeyNKKSMGBLSBGYPD-UHFFFAOYSA-M
MW551.58 g/mol
LogP3.19
Rot. Bonds10

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

[2-decyl-7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium iodide (PubChem CID 162645961) has the molecular formula C26H38IN3S and a molecular weight of 551.58 g/mol. Its IUPAC name is [2-decyl-7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium iodide.

Molecular Properties

Compound Name[2-decyl-7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium iodide
PubChem CID162645961
Molecular FormulaC26H38IN3S
Molecular Weight551.58 g/mol
Exact Mass551.18
IUPAC Name[2-decyl-7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium iodide
SMILESCCCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=[N+](C)C.[I-]
InChIInChI=1S/C26H38N3S.HI/c1-6-7-8-9-10-11-12-13-14-20-17-23-26(19-24(20)29(4)5)30-25-18-21(28(2)3)15-16-22(25)27-23;/h15-19H,6-14H2,1-5H3;1H/q+1;/p-1
InChIKeyNKKSMGBLSBGYPD-UHFFFAOYSA-M
XLogP3.19
TPSA19.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.58
LogP ≤ 53.19
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 [2-decyl-7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium iodide?
The IUPAC name of [2-decyl-7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium iodide (CID 162645961) is [2-decyl-7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium iodide.
What is the SMILES notation for [2-decyl-7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium iodide?
The canonical SMILES for [2-decyl-7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium iodide is CCCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=[N+](C)C.[I-].
What is the InChIKey of [2-decyl-7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium iodide?
The InChIKey is NKKSMGBLSBGYPD-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H38N3S.HI/c1-6-7-8-9-10-11-12-13-14-20-17-23-26(19-24(20)29(4)5)30-25-18-21(28(2)3)15-16-22(25)27-23;/h15-19H,6-14H2,1-5H3;1H/q+1;/p-1.
What are the key properties of [2-decyl-7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium iodide?
[2-decyl-7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium iodide has a molecular weight of 551.58 g/mol, XLogP of 3.19, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-decyl-7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium iodide is sourced from PubChem (CID 162645961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).