1,3-bis(prop-2-enyl)-2H-imidazole;prop-2-enyl hydrogen sulfate

C12H20N2O4S — CID 173159447

IUPAC1,3-bis(prop-2-enyl)-2H-imidazole;prop-2-enyl hydrogen sulfate
SMILESC=CCN1C=CN(CC=C)C1.C=CCOS(=O)(=O)O
InChIInChI=1S/C9H14N2.C3H6O4S/c1-3-5-10-7-8-11(9-10)6-4-2;1-2-3-7-8(4,5)6/h3-4,7-8H,1-2,5-6,9H2;2H,1,3H2,(H,4,5,6)
InChIKeyKNMTXLVTKHWESA-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.40
Rot. Bonds7

About 1,3-bis(prop-2-enyl)-2H-imidazole;prop-2-enyl hydrogen sulfate

1,3-bis(prop-2-enyl)-2H-imidazole;prop-2-enyl hydrogen sulfate (PubChem CID 173159447) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 1,3-bis(prop-2-enyl)-2H-imidazole;prop-2-enyl hydrogen sulfate.

Molecular Properties

Compound Name1,3-bis(prop-2-enyl)-2H-imidazole;prop-2-enyl hydrogen sulfate
PubChem CID173159447
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name1,3-bis(prop-2-enyl)-2H-imidazole;prop-2-enyl hydrogen sulfate
SMILESC=CCN1C=CN(CC=C)C1.C=CCOS(=O)(=O)O
InChIInChI=1S/C9H14N2.C3H6O4S/c1-3-5-10-7-8-11(9-10)6-4-2;1-2-3-7-8(4,5)6/h3-4,7-8H,1-2,5-6,9H2;2H,1,3H2,(H,4,5,6)
InChIKeyKNMTXLVTKHWESA-UHFFFAOYSA-N
XLogP1.40
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethenyl-3-methyl-2H-imidazol-1-yl)ethanol;sulfuric acid
CID 70562319
butyl hydrogen sulfate;1-ethyl-3-methyl-2H-imidazole
CID 157313123
ethyl hydrogen sulfate;1-ethyl-3-methyl-2H-imidazole
CID 173038368
1-ethenyl-3-ethyl-2H-imidazole;ethyl hydrogen sulfate
CID 173141341
prop-2-enyl 1-ethyl-3-methyl-2H-imidazol-1-ium-1-sulfonate
CID 174993101
ethyl hydrogen sulfate;1-ethyl-3-propyl-2H-imidazole
CID 175001362
1,3-diethyl-2H-imidazole;ethyl hydrogen sulfate
CID 175335844
methyl hydrogen sulfate;1-methyl-3-prop-1-enyl-2H-imidazole
CID 175418092
methyl hydrogen sulfate;1-methyl-3-prop-2-enyl-2H-imidazole
CID 175510311
1,3-bis(prop-2-enyl)-2H-imidazole;sulfuric acid
CID 175510323
4-(3-prop-2-enyl-2H-imidazol-1-yl)butyl hydrogen sulfite
CID 174659969
1-(3-prop-2-enyl-2H-imidazol-1-yl)propyl hydrogen sulfite
CID 174671437

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(prop-2-enyl)-2H-imidazole;prop-2-enyl hydrogen sulfate?
The IUPAC name of 1,3-bis(prop-2-enyl)-2H-imidazole;prop-2-enyl hydrogen sulfate (CID 173159447) is 1,3-bis(prop-2-enyl)-2H-imidazole;prop-2-enyl hydrogen sulfate.
What is the SMILES notation for 1,3-bis(prop-2-enyl)-2H-imidazole;prop-2-enyl hydrogen sulfate?
The canonical SMILES for 1,3-bis(prop-2-enyl)-2H-imidazole;prop-2-enyl hydrogen sulfate is C=CCN1C=CN(CC=C)C1.C=CCOS(=O)(=O)O.
What is the InChIKey of 1,3-bis(prop-2-enyl)-2H-imidazole;prop-2-enyl hydrogen sulfate?
The InChIKey is KNMTXLVTKHWESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2.C3H6O4S/c1-3-5-10-7-8-11(9-10)6-4-2;1-2-3-7-8(4,5)6/h3-4,7-8H,1-2,5-6,9H2;2H,1,3H2,(H,4,5,6).
What are the key properties of 1,3-bis(prop-2-enyl)-2H-imidazole;prop-2-enyl hydrogen sulfate?
1,3-bis(prop-2-enyl)-2H-imidazole;prop-2-enyl hydrogen sulfate has a molecular weight of 288.37 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(prop-2-enyl)-2H-imidazole;prop-2-enyl hydrogen sulfate is sourced from PubChem (CID 173159447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).