1-butan-2-ylphenothiazin-5-ium iodide

C16H16INS — CID 89077308

IUPAC1-butan-2-ylphenothiazin-5-ium iodide
SMILESCCC(C)c1cccc2[s+]c3ccccc3nc12.[I-]
InChIInChI=1S/C16H16NS.HI/c1-3-11(2)12-7-6-10-15-16(12)17-13-8-4-5-9-14(13)18-15;/h4-11H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyFMRFCLOXLJXWEV-UHFFFAOYSA-M
MW381.28 g/mol
LogP2.25
Rot. Bonds2

About 1-butan-2-ylphenothiazin-5-ium iodide

1-butan-2-ylphenothiazin-5-ium iodide (PubChem CID 89077308) has the molecular formula C16H16INS and a molecular weight of 381.28 g/mol. Its IUPAC name is 1-butan-2-ylphenothiazin-5-ium iodide.

Molecular Properties

Compound Name1-butan-2-ylphenothiazin-5-ium iodide
PubChem CID89077308
Molecular FormulaC16H16INS
Molecular Weight381.28 g/mol
Exact Mass381.00
IUPAC Name1-butan-2-ylphenothiazin-5-ium iodide
SMILESCCC(C)c1cccc2[s+]c3ccccc3nc12.[I-]
InChIInChI=1S/C16H16NS.HI/c1-3-11(2)12-7-6-10-15-16(12)17-13-8-4-5-9-14(13)18-15;/h4-11H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyFMRFCLOXLJXWEV-UHFFFAOYSA-M
XLogP2.25
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylphenothiazin-5-ium iodide?
The IUPAC name of 1-butan-2-ylphenothiazin-5-ium iodide (CID 89077308) is 1-butan-2-ylphenothiazin-5-ium iodide.
What is the SMILES notation for 1-butan-2-ylphenothiazin-5-ium iodide?
The canonical SMILES for 1-butan-2-ylphenothiazin-5-ium iodide is CCC(C)c1cccc2[s+]c3ccccc3nc12.[I-].
What is the InChIKey of 1-butan-2-ylphenothiazin-5-ium iodide?
The InChIKey is FMRFCLOXLJXWEV-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16NS.HI/c1-3-11(2)12-7-6-10-15-16(12)17-13-8-4-5-9-14(13)18-15;/h4-11H,3H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-butan-2-ylphenothiazin-5-ium iodide?
1-butan-2-ylphenothiazin-5-ium iodide has a molecular weight of 381.28 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylphenothiazin-5-ium iodide is sourced from PubChem (CID 89077308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).