lithium;1-(3-ethenyl-2H-imidazol-1-yl)propane-1-sulfonic acid;bromide

C8H14BrLiN2O3S — CID 175247216

IUPAClithium;1-(3-ethenyl-2H-imidazol-1-yl)propane-1-sulfonic acid;bromide
SMILESC=CN1C=CN(C(CC)S(=O)(=O)O)C1.[Br-].[Li+]
InChIInChI=1S/C8H14N2O3S.BrH.Li/c1-3-8(14(11,12)13)10-6-5-9(4-2)7-10;;/h4-6,8H,2-3,7H2,1H3,(H,11,12,13);1H;/q;;+1/p-1
InChIKeyVPPQFFUMODTZDH-UHFFFAOYSA-M
MW305.12 g/mol
LogP-5.19
Rot. Bonds4

About lithium;1-(3-ethenyl-2H-imidazol-1-yl)propane-1-sulfonic acid;bromide

lithium;1-(3-ethenyl-2H-imidazol-1-yl)propane-1-sulfonic acid;bromide (PubChem CID 175247216) has the molecular formula C8H14BrLiN2O3S and a molecular weight of 305.12 g/mol. Its IUPAC name is lithium;1-(3-ethenyl-2H-imidazol-1-yl)propane-1-sulfonic acid;bromide.

Molecular Properties

Compound Namelithium;1-(3-ethenyl-2H-imidazol-1-yl)propane-1-sulfonic acid;bromide
PubChem CID175247216
Molecular FormulaC8H14BrLiN2O3S
Molecular Weight305.12 g/mol
Exact Mass304.01
IUPAC Namelithium;1-(3-ethenyl-2H-imidazol-1-yl)propane-1-sulfonic acid;bromide
SMILESC=CN1C=CN(C(CC)S(=O)(=O)O)C1.[Br-].[Li+]
InChIInChI=1S/C8H14N2O3S.BrH.Li/c1-3-8(14(11,12)13)10-6-5-9(4-2)7-10;;/h4-6,8H,2-3,7H2,1H3,(H,11,12,13);1H;/q;;+1/p-1
InChIKeyVPPQFFUMODTZDH-UHFFFAOYSA-M
XLogP-5.19
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 5-5.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 175397950
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CID 175397953
methyl 3-ethenyl-2H-imidazole-1-carboxylate
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CID 69347119

Frequently Asked Questions

What is the IUPAC name of lithium;1-(3-ethenyl-2H-imidazol-1-yl)propane-1-sulfonic acid;bromide?
The IUPAC name of lithium;1-(3-ethenyl-2H-imidazol-1-yl)propane-1-sulfonic acid;bromide (CID 175247216) is lithium;1-(3-ethenyl-2H-imidazol-1-yl)propane-1-sulfonic acid;bromide.
What is the SMILES notation for lithium;1-(3-ethenyl-2H-imidazol-1-yl)propane-1-sulfonic acid;bromide?
The canonical SMILES for lithium;1-(3-ethenyl-2H-imidazol-1-yl)propane-1-sulfonic acid;bromide is C=CN1C=CN(C(CC)S(=O)(=O)O)C1.[Br-].[Li+].
What is the InChIKey of lithium;1-(3-ethenyl-2H-imidazol-1-yl)propane-1-sulfonic acid;bromide?
The InChIKey is VPPQFFUMODTZDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14N2O3S.BrH.Li/c1-3-8(14(11,12)13)10-6-5-9(4-2)7-10;;/h4-6,8H,2-3,7H2,1H3,(H,11,12,13);1H;/q;;+1/p-1.
What are the key properties of lithium;1-(3-ethenyl-2H-imidazol-1-yl)propane-1-sulfonic acid;bromide?
lithium;1-(3-ethenyl-2H-imidazol-1-yl)propane-1-sulfonic acid;bromide has a molecular weight of 305.12 g/mol, XLogP of -5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;1-(3-ethenyl-2H-imidazol-1-yl)propane-1-sulfonic acid;bromide is sourced from PubChem (CID 175247216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).