sodium 3-(2-butanoylphenothiazin-10-yl)propyl sulfate

C19H20NNaO5S2 — CID 23686165

IUPACsodium 3-(2-butanoylphenothiazin-10-yl)propyl sulfate
SMILESCCCC(=O)c1ccc2c(c1)N(CCCOS(=O)(=O)[O-])c1ccccc1S2.[Na+]
InChIInChI=1S/C19H21NO5S2.Na/c1-2-6-17(21)14-9-10-19-16(13-14)20(11-5-12-25-27(22,23)24)15-7-3-4-8-18(15)26-19;/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,22,23,24);/q;+1/p-1
InChIKeyHGTUPYCRTXQCCF-UHFFFAOYSA-M
MW429.50 g/mol
LogP1.14
Rot. Bonds8

About sodium 3-(2-butanoylphenothiazin-10-yl)propyl sulfate

sodium 3-(2-butanoylphenothiazin-10-yl)propyl sulfate (PubChem CID 23686165) has the molecular formula C19H20NNaO5S2 and a molecular weight of 429.50 g/mol. Its IUPAC name is sodium 3-(2-butanoylphenothiazin-10-yl)propyl sulfate.

Molecular Properties

Compound Namesodium 3-(2-butanoylphenothiazin-10-yl)propyl sulfate
PubChem CID23686165
Molecular FormulaC19H20NNaO5S2
Molecular Weight429.50 g/mol
Exact Mass429.07
IUPAC Namesodium 3-(2-butanoylphenothiazin-10-yl)propyl sulfate
SMILESCCCC(=O)c1ccc2c(c1)N(CCCOS(=O)(=O)[O-])c1ccccc1S2.[Na+]
InChIInChI=1S/C19H21NO5S2.Na/c1-2-6-17(21)14-9-10-19-16(13-14)20(11-5-12-25-27(22,23)24)15-7-3-4-8-18(15)26-19;/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,22,23,24);/q;+1/p-1
InChIKeyHGTUPYCRTXQCCF-UHFFFAOYSA-M
XLogP1.14
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

(E)-but-2-enedioic acid;1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]butan-1-one
CID 18177389
(Z)-but-2-enedioate;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one
CID 20838698
sodium 6-phenothiazin-10-ylhexane-1-sulfonate
CID 57336662
1-[10-[3-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one
CID 71314571
10-hexadecylphenothiazine-3-carboxamide
CID 102483865
1-[10-[3-[bis(trideuteriomethyl)amino]propyl]phenothiazin-2-yl]ethanone
CID 71312308
1-[10-[3-(dimethylamino)-2-methylpropyl]phenothiazin-2-yl]propan-1-one
CID 23276631
10-butylphenothiazine;propane
CID 177020956
N-(cyclobutylmethyl)-10-(3-pyrrolidin-1-ylpropyl)phenothiazine-2-carboxamide
CID 67827759
sodium 3-(2-ethenylphenothiazin-10-yl)propane-1-sulfonate
CID 139603623
10-[3-(4-butylpiperazin-1-yl)propyl]-N,N-dimethylphenothiazine-2-sulfonamide
CID 90928542
10-butylphenothiazine;hydrate;tetrahydroiodide
CID 173485866

Frequently Asked Questions

What is the IUPAC name of sodium 3-(2-butanoylphenothiazin-10-yl)propyl sulfate?
The IUPAC name of sodium 3-(2-butanoylphenothiazin-10-yl)propyl sulfate (CID 23686165) is sodium 3-(2-butanoylphenothiazin-10-yl)propyl sulfate.
What is the SMILES notation for sodium 3-(2-butanoylphenothiazin-10-yl)propyl sulfate?
The canonical SMILES for sodium 3-(2-butanoylphenothiazin-10-yl)propyl sulfate is CCCC(=O)c1ccc2c(c1)N(CCCOS(=O)(=O)[O-])c1ccccc1S2.[Na+].
What is the InChIKey of sodium 3-(2-butanoylphenothiazin-10-yl)propyl sulfate?
The InChIKey is HGTUPYCRTXQCCF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21NO5S2.Na/c1-2-6-17(21)14-9-10-19-16(13-14)20(11-5-12-25-27(22,23)24)15-7-3-4-8-18(15)26-19;/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,22,23,24);/q;+1/p-1.
What are the key properties of sodium 3-(2-butanoylphenothiazin-10-yl)propyl sulfate?
sodium 3-(2-butanoylphenothiazin-10-yl)propyl sulfate has a molecular weight of 429.50 g/mol, XLogP of 1.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(2-butanoylphenothiazin-10-yl)propyl sulfate is sourced from PubChem (CID 23686165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).