methyl sulfate;trimethyl(1-phenothiazin-10-ylpropan-2-yl)azanium

C19H26N2O4S2 — CID 6015

IUPACmethyl sulfate;trimethyl(1-phenothiazin-10-ylpropan-2-yl)azanium
SMILESCC(CN1c2ccccc2Sc2ccccc21)[N+](C)(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C18H23N2S.CH4O4S/c1-14(20(2,3)4)13-19-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)19;1-5-6(2,3)4/h5-12,14H,13H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyBVIDQAVCCRUFGU-UHFFFAOYSA-M
MW410.56 g/mol
LogP3.48
Rot. Bonds4

About methyl sulfate;trimethyl(1-phenothiazin-10-ylpropan-2-yl)azanium

methyl sulfate;trimethyl(1-phenothiazin-10-ylpropan-2-yl)azanium (PubChem CID 6015) has the molecular formula C19H26N2O4S2 and a molecular weight of 410.56 g/mol. Its IUPAC name is methyl sulfate;trimethyl(1-phenothiazin-10-ylpropan-2-yl)azanium.

Molecular Properties

Compound Namemethyl sulfate;trimethyl(1-phenothiazin-10-ylpropan-2-yl)azanium
PubChem CID6015
Molecular FormulaC19H26N2O4S2
Molecular Weight410.56 g/mol
Exact Mass410.13
IUPAC Namemethyl sulfate;trimethyl(1-phenothiazin-10-ylpropan-2-yl)azanium
SMILESCC(CN1c2ccccc2Sc2ccccc21)[N+](C)(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C18H23N2S.CH4O4S/c1-14(20(2,3)4)13-19-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)19;1-5-6(2,3)4/h5-12,14H,13H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyBVIDQAVCCRUFGU-UHFFFAOYSA-M
XLogP3.48
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'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 methyl sulfate;trimethyl(1-phenothiazin-10-ylpropan-2-yl)azanium?
The IUPAC name of methyl sulfate;trimethyl(1-phenothiazin-10-ylpropan-2-yl)azanium (CID 6015) is methyl sulfate;trimethyl(1-phenothiazin-10-ylpropan-2-yl)azanium.
What is the SMILES notation for methyl sulfate;trimethyl(1-phenothiazin-10-ylpropan-2-yl)azanium?
The canonical SMILES for methyl sulfate;trimethyl(1-phenothiazin-10-ylpropan-2-yl)azanium is CC(CN1c2ccccc2Sc2ccccc21)[N+](C)(C)C.COS(=O)(=O)[O-].
What is the InChIKey of methyl sulfate;trimethyl(1-phenothiazin-10-ylpropan-2-yl)azanium?
The InChIKey is BVIDQAVCCRUFGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23N2S.CH4O4S/c1-14(20(2,3)4)13-19-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)19;1-5-6(2,3)4/h5-12,14H,13H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methyl sulfate;trimethyl(1-phenothiazin-10-ylpropan-2-yl)azanium?
methyl sulfate;trimethyl(1-phenothiazin-10-ylpropan-2-yl)azanium has a molecular weight of 410.56 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;trimethyl(1-phenothiazin-10-ylpropan-2-yl)azanium is sourced from PubChem (CID 6015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).