ethyl sulfate;pentan-3-yl(2-phenothiazin-10-ylpropyl)azanium

C22H32N2O4S2 — CID 21119980

IUPACethyl sulfate;pentan-3-yl(2-phenothiazin-10-ylpropyl)azanium
SMILESCCC(CC)[NH2+]CC(C)N1c2ccccc2Sc2ccccc21.CCOS(=O)(=O)[O-]
InChIInChI=1S/C20H26N2S.C2H6O4S/c1-4-16(5-2)21-14-15(3)22-17-10-6-8-12-19(17)23-20-13-9-7-11-18(20)22;1-2-6-7(3,4)5/h6-13,15-16,21H,4-5,14H2,1-3H3;2H2,1H3,(H,3,4,5)
InChIKeyAUTSBJSNOBISJI-UHFFFAOYSA-N
MW452.64 g/mol
LogP3.91
Rot. Bonds8

About ethyl sulfate;pentan-3-yl(2-phenothiazin-10-ylpropyl)azanium

ethyl sulfate;pentan-3-yl(2-phenothiazin-10-ylpropyl)azanium (PubChem CID 21119980) has the molecular formula C22H32N2O4S2 and a molecular weight of 452.64 g/mol. Its IUPAC name is ethyl sulfate;pentan-3-yl(2-phenothiazin-10-ylpropyl)azanium.

Molecular Properties

Compound Nameethyl sulfate;pentan-3-yl(2-phenothiazin-10-ylpropyl)azanium
PubChem CID21119980
Molecular FormulaC22H32N2O4S2
Molecular Weight452.64 g/mol
Exact Mass452.18
IUPAC Nameethyl sulfate;pentan-3-yl(2-phenothiazin-10-ylpropyl)azanium
SMILESCCC(CC)[NH2+]CC(C)N1c2ccccc2Sc2ccccc21.CCOS(=O)(=O)[O-]
InChIInChI=1S/C20H26N2S.C2H6O4S/c1-4-16(5-2)21-14-15(3)22-17-10-6-8-12-19(17)23-20-13-9-7-11-18(20)22;1-2-6-7(3,4)5/h6-13,15-16,21H,4-5,14H2,1-3H3;2H2,1H3,(H,3,4,5)
InChIKeyAUTSBJSNOBISJI-UHFFFAOYSA-N
XLogP3.91
TPSA86.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl sulfate;pentan-3-yl(2-phenothiazin-10-ylpropyl)azanium?
The IUPAC name of ethyl sulfate;pentan-3-yl(2-phenothiazin-10-ylpropyl)azanium (CID 21119980) is ethyl sulfate;pentan-3-yl(2-phenothiazin-10-ylpropyl)azanium.
What is the SMILES notation for ethyl sulfate;pentan-3-yl(2-phenothiazin-10-ylpropyl)azanium?
The canonical SMILES for ethyl sulfate;pentan-3-yl(2-phenothiazin-10-ylpropyl)azanium is CCC(CC)[NH2+]CC(C)N1c2ccccc2Sc2ccccc21.CCOS(=O)(=O)[O-].
What is the InChIKey of ethyl sulfate;pentan-3-yl(2-phenothiazin-10-ylpropyl)azanium?
The InChIKey is AUTSBJSNOBISJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2S.C2H6O4S/c1-4-16(5-2)21-14-15(3)22-17-10-6-8-12-19(17)23-20-13-9-7-11-18(20)22;1-2-6-7(3,4)5/h6-13,15-16,21H,4-5,14H2,1-3H3;2H2,1H3,(H,3,4,5).
What are the key properties of ethyl sulfate;pentan-3-yl(2-phenothiazin-10-ylpropyl)azanium?
ethyl sulfate;pentan-3-yl(2-phenothiazin-10-ylpropyl)azanium has a molecular weight of 452.64 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl sulfate;pentan-3-yl(2-phenothiazin-10-ylpropyl)azanium is sourced from PubChem (CID 21119980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).