10-butylphenothiazine;hydrate;tetrahydroiodide

C16H23I4NOS — CID 173485866

IUPAC10-butylphenothiazine;hydrate;tetrahydroiodide
SMILESCCCCN1c2ccccc2Sc2ccccc21.I.I.I.I.O
InChIInChI=1S/C16H17NS.4HI.H2O/c1-2-3-12-17-13-8-4-6-10-15(13)18-16-11-7-5-9-14(16)17;;;;;/h4-11H,2-3,12H2,1H3;4*1H;1H2
InChIKeyVNEXCAOTCTUPDW-UHFFFAOYSA-N
MW785.05 g/mol
LogP6.74
Rot. Bonds3

About 10-butylphenothiazine;hydrate;tetrahydroiodide

10-butylphenothiazine;hydrate;tetrahydroiodide (PubChem CID 173485866) has the molecular formula C16H23I4NOS and a molecular weight of 785.05 g/mol. Its IUPAC name is 10-butylphenothiazine;hydrate;tetrahydroiodide.

Molecular Properties

Compound Name10-butylphenothiazine;hydrate;tetrahydroiodide
PubChem CID173485866
Molecular FormulaC16H23I4NOS
Molecular Weight785.05 g/mol
Exact Mass784.77
IUPAC Name10-butylphenothiazine;hydrate;tetrahydroiodide
SMILESCCCCN1c2ccccc2Sc2ccccc21.I.I.I.I.O
InChIInChI=1S/C16H17NS.4HI.H2O/c1-2-3-12-17-13-8-4-6-10-15(13)18-16-11-7-5-9-14(16)17;;;;;/h4-11H,2-3,12H2,1H3;4*1H;1H2
InChIKeyVNEXCAOTCTUPDW-UHFFFAOYSA-N
XLogP6.74
TPSA34.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.05
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

10-butylphenothiazine;propane
CID 177020956
3-bromo-10-butylphenothiazine
CID 118645925
10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine
CID 102519325
N-ethyl-3-phenothiazin-10-ylpropan-1-amine
CID 61387618
3-phenothiazin-10-ylpropan-1-amine
CID 11079240
10-(4-bromobutyl)phenothiazine
CID 14549797
N-methyl-3-phenothiazin-10-ylpropan-1-amine;hydrochloride
CID 155804735
2,4,6-tris[(2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexane-1,3,5-trione
CID 102291930
1-bromo-10-dodecylphenothiazine
CID 175144859
10-hexyl-3-[6-(10-hexylphenothiazin-3-yl)pyridazin-3-yl]phenothiazine
CID 50917885
10-hexadecylphenothiazine-3-carboxamide
CID 102483865
diethyl(2-phenothiazin-10-ylethyl)azanium
CID 6918965

Frequently Asked Questions

What is the IUPAC name of 10-butylphenothiazine;hydrate;tetrahydroiodide?
The IUPAC name of 10-butylphenothiazine;hydrate;tetrahydroiodide (CID 173485866) is 10-butylphenothiazine;hydrate;tetrahydroiodide.
What is the SMILES notation for 10-butylphenothiazine;hydrate;tetrahydroiodide?
The canonical SMILES for 10-butylphenothiazine;hydrate;tetrahydroiodide is CCCCN1c2ccccc2Sc2ccccc21.I.I.I.I.O.
What is the InChIKey of 10-butylphenothiazine;hydrate;tetrahydroiodide?
The InChIKey is VNEXCAOTCTUPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NS.4HI.H2O/c1-2-3-12-17-13-8-4-6-10-15(13)18-16-11-7-5-9-14(16)17;;;;;/h4-11H,2-3,12H2,1H3;4*1H;1H2.
What are the key properties of 10-butylphenothiazine;hydrate;tetrahydroiodide?
10-butylphenothiazine;hydrate;tetrahydroiodide has a molecular weight of 785.05 g/mol, XLogP of 6.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-butylphenothiazine;hydrate;tetrahydroiodide is sourced from PubChem (CID 173485866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).