2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;dodecyl hydrogen sulfate;dodecyl sulfate

C36H68N4O9S3 — CID 71587146

IUPAC2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;dodecyl hydrogen sulfate;dodecyl sulfate
SMILESCCCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCCCCCOS(=O)(=O)[O-].Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
InChIInChI=1S/C12H17N4OS.2C12H26O4S/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;2*1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*2-12H2,1H3,(H,13,14,15)/q+1;;/p-1
InChIKeyFHSWKZUNNVWBSG-UHFFFAOYSA-M
MW797.16 g/mol
LogP7.72
Rot. Bonds28

About 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;dodecyl hydrogen sulfate;dodecyl sulfate

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;dodecyl hydrogen sulfate;dodecyl sulfate (PubChem CID 71587146) has the molecular formula C36H68N4O9S3 and a molecular weight of 797.16 g/mol. Its IUPAC name is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;dodecyl hydrogen sulfate;dodecyl sulfate.

Molecular Properties

Compound Name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;dodecyl hydrogen sulfate;dodecyl sulfate
PubChem CID71587146
Molecular FormulaC36H68N4O9S3
Molecular Weight797.16 g/mol
Exact Mass796.41
IUPAC Name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;dodecyl hydrogen sulfate;dodecyl sulfate
SMILESCCCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCCCCCOS(=O)(=O)[O-].Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
InChIInChI=1S/C12H17N4OS.2C12H26O4S/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;2*1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*2-12H2,1H3,(H,13,14,15)/q+1;;/p-1
InChIKeyFHSWKZUNNVWBSG-UHFFFAOYSA-M
XLogP7.72
TPSA205.94 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.16
LogP ≤ 57.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;dodecyl hydrogen sulfate;dodecyl sulfate?
The IUPAC name of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;dodecyl hydrogen sulfate;dodecyl sulfate (CID 71587146) is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;dodecyl hydrogen sulfate;dodecyl sulfate.
What is the SMILES notation for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;dodecyl hydrogen sulfate;dodecyl sulfate?
The canonical SMILES for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;dodecyl hydrogen sulfate;dodecyl sulfate is CCCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCCCCCOS(=O)(=O)[O-].Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.
What is the InChIKey of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;dodecyl hydrogen sulfate;dodecyl sulfate?
The InChIKey is FHSWKZUNNVWBSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17N4OS.2C12H26O4S/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;2*1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*2-12H2,1H3,(H,13,14,15)/q+1;;/p-1.
What are the key properties of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;dodecyl hydrogen sulfate;dodecyl sulfate?
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;dodecyl hydrogen sulfate;dodecyl sulfate has a molecular weight of 797.16 g/mol, XLogP of 7.72, 28 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;dodecyl hydrogen sulfate;dodecyl sulfate is sourced from PubChem (CID 71587146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).