hydrogen sulfate;2-(1H-imidazol-3-ium-3-yl)-4-methylpentanedioic acid

C9H14N2O8S — CID 155662673

IUPAChydrogen sulfate;2-(1H-imidazol-3-ium-3-yl)-4-methylpentanedioic acid
SMILESCC(CC(C(=O)O)[n+]1cc[nH]c1)C(=O)O.O=S(=O)([O-])O
InChIInChI=1S/C9H12N2O4.H2O4S/c1-6(8(12)13)4-7(9(14)15)11-3-2-10-5-11;1-5(2,3)4/h2-3,5-7H,4H2,1H3,(H2,12,13,14,15);(H2,1,2,3,4)
InChIKeyWJGXSVMWJCSJCP-UHFFFAOYSA-N
MW310.28 g/mol
LogP-0.96
Rot. Bonds5

About hydrogen sulfate;2-(1H-imidazol-3-ium-3-yl)-4-methylpentanedioic acid

hydrogen sulfate;2-(1H-imidazol-3-ium-3-yl)-4-methylpentanedioic acid (PubChem CID 155662673) has the molecular formula C9H14N2O8S and a molecular weight of 310.28 g/mol. Its IUPAC name is hydrogen sulfate;2-(1H-imidazol-3-ium-3-yl)-4-methylpentanedioic acid.

Molecular Properties

Compound Namehydrogen sulfate;2-(1H-imidazol-3-ium-3-yl)-4-methylpentanedioic acid
PubChem CID155662673
Molecular FormulaC9H14N2O8S
Molecular Weight310.28 g/mol
Exact Mass310.05
IUPAC Namehydrogen sulfate;2-(1H-imidazol-3-ium-3-yl)-4-methylpentanedioic acid
SMILESCC(CC(C(=O)O)[n+]1cc[nH]c1)C(=O)O.O=S(=O)([O-])O
InChIInChI=1S/C9H12N2O4.H2O4S/c1-6(8(12)13)4-7(9(14)15)11-3-2-10-5-11;1-5(2,3)4/h2-3,5-7H,4H2,1H3,(H2,12,13,14,15);(H2,1,2,3,4)
InChIKeyWJGXSVMWJCSJCP-UHFFFAOYSA-N
XLogP-0.96
TPSA171.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

bis(3-(5-methylheptan-3-yl)-1H-imidazol-3-ium);carbonate
CID 175400751
hydrogen sulfate;3-(1H-imidazol-3-ium-3-yl)propan-1-ol
CID 176903750
4-amino-2-methylpentanoic acid
CID 22105024
3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 20691478
2-methyl-4-[2-(1-sulfobutyl)-1H-imidazol-3-ium-3-yl]butanoic acid
CID 141452494
5-(1,3-dihydroxypropan-2-yloxy)-2,4-dimethyl-5-oxopentanoic acid
CID 123687139
3-tert-butyl-1H-imidazol-3-ium acetate
CID 141446058
2,6-dimethyl-4-oxoheptanedioic acid
CID 19810818
(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoic acid
CID 28753239
hydrogen sulfate;1-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethanone
CID 66605276
3-(7-methyloctan-2-yl)-1H-imidazol-3-ium tetrafluoroborate
CID 87992027
4-(dimethylamino)-2-methyl-4-(1H-pyrrol-3-yl)butanoic acid
CID 116908269

Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;2-(1H-imidazol-3-ium-3-yl)-4-methylpentanedioic acid?
The IUPAC name of hydrogen sulfate;2-(1H-imidazol-3-ium-3-yl)-4-methylpentanedioic acid (CID 155662673) is hydrogen sulfate;2-(1H-imidazol-3-ium-3-yl)-4-methylpentanedioic acid.
What is the SMILES notation for hydrogen sulfate;2-(1H-imidazol-3-ium-3-yl)-4-methylpentanedioic acid?
The canonical SMILES for hydrogen sulfate;2-(1H-imidazol-3-ium-3-yl)-4-methylpentanedioic acid is CC(CC(C(=O)O)[n+]1cc[nH]c1)C(=O)O.O=S(=O)([O-])O.
What is the InChIKey of hydrogen sulfate;2-(1H-imidazol-3-ium-3-yl)-4-methylpentanedioic acid?
The InChIKey is WJGXSVMWJCSJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4.H2O4S/c1-6(8(12)13)4-7(9(14)15)11-3-2-10-5-11;1-5(2,3)4/h2-3,5-7H,4H2,1H3,(H2,12,13,14,15);(H2,1,2,3,4).
What are the key properties of hydrogen sulfate;2-(1H-imidazol-3-ium-3-yl)-4-methylpentanedioic acid?
hydrogen sulfate;2-(1H-imidazol-3-ium-3-yl)-4-methylpentanedioic acid has a molecular weight of 310.28 g/mol, XLogP of -0.96, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;2-(1H-imidazol-3-ium-3-yl)-4-methylpentanedioic acid is sourced from PubChem (CID 155662673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).