sodium 6-phenothiazin-10-ylhexane-1-sulfonate

C18H20NNaO3S2 — CID 57336662

IUPACsodium 6-phenothiazin-10-ylhexane-1-sulfonate
SMILESO=S(=O)([O-])CCCCCCN1c2ccccc2Sc2ccccc21.[Na+]
InChIInChI=1S/C18H21NO3S2.Na/c20-24(21,22)14-8-2-1-7-13-19-15-9-3-5-11-17(15)23-18-12-6-4-10-16(18)19;/h3-6,9-12H,1-2,7-8,13-14H2,(H,20,21,22);/q;+1/p-1
InChIKeyCEEHJPNKBMDQNR-UHFFFAOYSA-M
MW385.49 g/mol
LogP1.40
Rot. Bonds7

About sodium 6-phenothiazin-10-ylhexane-1-sulfonate

sodium 6-phenothiazin-10-ylhexane-1-sulfonate (PubChem CID 57336662) has the molecular formula C18H20NNaO3S2 and a molecular weight of 385.49 g/mol. Its IUPAC name is sodium 6-phenothiazin-10-ylhexane-1-sulfonate.

Molecular Properties

Compound Namesodium 6-phenothiazin-10-ylhexane-1-sulfonate
PubChem CID57336662
Molecular FormulaC18H20NNaO3S2
Molecular Weight385.49 g/mol
Exact Mass385.08
IUPAC Namesodium 6-phenothiazin-10-ylhexane-1-sulfonate
SMILESO=S(=O)([O-])CCCCCCN1c2ccccc2Sc2ccccc21.[Na+]
InChIInChI=1S/C18H21NO3S2.Na/c20-24(21,22)14-8-2-1-7-13-19-15-9-3-5-11-17(15)23-18-12-6-4-10-16(18)19;/h3-6,9-12H,1-2,7-8,13-14H2,(H,20,21,22);/q;+1/p-1
InChIKeyCEEHJPNKBMDQNR-UHFFFAOYSA-M
XLogP1.40
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 3-(2-ethenylphenothiazin-10-yl)propane-1-sulfonate
CID 139603623
10-(4-bromobutyl)phenothiazine
CID 14549797
N-(4-phenothiazin-10-ylbutyl)methanesulfonamide
CID 11078573
disodium;2-[(5E)-4-oxo-2-sulfanylidene-5-[3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetate
CID 155970345
4-[(2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
CID 177482646
3-phenothiazin-10-ylpropan-1-amine
CID 11079240
sodium 3-(2,8-dioctylphenothiazin-10-yl)propane-1-sulfonate
CID 139603653
10-(3-methylsulfonylsulfanylpropyl)phenothiazine
CID 71750044
2-[4-oxo-2-sulfanylidene-5-[3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]-1,3-thiazolidin-3-yl]acetate
CID 3728066
10-(4-oxidoperoxysulfanylbutyl)phenothiazine
CID 58879368
10-butylphenothiazine;propane
CID 177020956
N-methyl-3-phenothiazin-10-ylpropan-1-amine;hydrochloride
CID 155804735

Frequently Asked Questions

What is the IUPAC name of sodium 6-phenothiazin-10-ylhexane-1-sulfonate?
The IUPAC name of sodium 6-phenothiazin-10-ylhexane-1-sulfonate (CID 57336662) is sodium 6-phenothiazin-10-ylhexane-1-sulfonate.
What is the SMILES notation for sodium 6-phenothiazin-10-ylhexane-1-sulfonate?
The canonical SMILES for sodium 6-phenothiazin-10-ylhexane-1-sulfonate is O=S(=O)([O-])CCCCCCN1c2ccccc2Sc2ccccc21.[Na+].
What is the InChIKey of sodium 6-phenothiazin-10-ylhexane-1-sulfonate?
The InChIKey is CEEHJPNKBMDQNR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21NO3S2.Na/c20-24(21,22)14-8-2-1-7-13-19-15-9-3-5-11-17(15)23-18-12-6-4-10-16(18)19;/h3-6,9-12H,1-2,7-8,13-14H2,(H,20,21,22);/q;+1/p-1.
What are the key properties of sodium 6-phenothiazin-10-ylhexane-1-sulfonate?
sodium 6-phenothiazin-10-ylhexane-1-sulfonate has a molecular weight of 385.49 g/mol, XLogP of 1.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-phenothiazin-10-ylhexane-1-sulfonate is sourced from PubChem (CID 57336662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).