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

C33H52IN3S — CID 122473272

IUPAC[7-(dimethylamino)-2-heptadecylphenothiazin-3-ylidene]-dimethylazanium iodide
SMILESCCCCCCCCCCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=[N+](C)C.[I-]
InChIInChI=1S/C33H52N3S.HI/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-24-30-33(26-31(27)36(4)5)37-32-25-28(35(2)3)22-23-29(32)34-30;/h22-26H,6-21H2,1-5H3;1H/q+1;/p-1
InChIKeySXDLRBSFAJOFGK-UHFFFAOYSA-M
MW649.77 g/mol
LogP5.92
Rot. Bonds17

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

[7-(dimethylamino)-2-heptadecylphenothiazin-3-ylidene]-dimethylazanium iodide (PubChem CID 122473272) has the molecular formula C33H52IN3S and a molecular weight of 649.77 g/mol. Its IUPAC name is [7-(dimethylamino)-2-heptadecylphenothiazin-3-ylidene]-dimethylazanium iodide.

Molecular Properties

Compound Name[7-(dimethylamino)-2-heptadecylphenothiazin-3-ylidene]-dimethylazanium iodide
PubChem CID122473272
Molecular FormulaC33H52IN3S
Molecular Weight649.77 g/mol
Exact Mass649.29
IUPAC Name[7-(dimethylamino)-2-heptadecylphenothiazin-3-ylidene]-dimethylazanium iodide
SMILESCCCCCCCCCCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=[N+](C)C.[I-]
InChIInChI=1S/C33H52N3S.HI/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-24-30-33(26-31(27)36(4)5)37-32-25-28(35(2)3)22-23-29(32)34-30;/h22-26H,6-21H2,1-5H3;1H/q+1;/p-1
InChIKeySXDLRBSFAJOFGK-UHFFFAOYSA-M
XLogP5.92
TPSA19.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.77
LogP ≤ 55.92
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-heptadecylphenothiazin-3-ylidene]-dimethylazanium iodide?
The IUPAC name of [7-(dimethylamino)-2-heptadecylphenothiazin-3-ylidene]-dimethylazanium iodide (CID 122473272) is [7-(dimethylamino)-2-heptadecylphenothiazin-3-ylidene]-dimethylazanium iodide.
What is the SMILES notation for [7-(dimethylamino)-2-heptadecylphenothiazin-3-ylidene]-dimethylazanium iodide?
The canonical SMILES for [7-(dimethylamino)-2-heptadecylphenothiazin-3-ylidene]-dimethylazanium iodide is CCCCCCCCCCCCCCCCCc1cc2nc3ccc(N(C)C)cc3sc-2cc1=[N+](C)C.[I-].
What is the InChIKey of [7-(dimethylamino)-2-heptadecylphenothiazin-3-ylidene]-dimethylazanium iodide?
The InChIKey is SXDLRBSFAJOFGK-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H52N3S.HI/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-24-30-33(26-31(27)36(4)5)37-32-25-28(35(2)3)22-23-29(32)34-30;/h22-26H,6-21H2,1-5H3;1H/q+1;/p-1.
What are the key properties of [7-(dimethylamino)-2-heptadecylphenothiazin-3-ylidene]-dimethylazanium iodide?
[7-(dimethylamino)-2-heptadecylphenothiazin-3-ylidene]-dimethylazanium iodide has a molecular weight of 649.77 g/mol, XLogP of 5.92, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(dimethylamino)-2-heptadecylphenothiazin-3-ylidene]-dimethylazanium iodide is sourced from PubChem (CID 122473272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).