2,5-dihydroxybenzenesulfonate;5-methyl-3-octyl-1H-imidazol-3-ium

C18H28N2O5S — CID 87749307

IUPAC2,5-dihydroxybenzenesulfonate;5-methyl-3-octyl-1H-imidazol-3-ium
SMILESCCCCCCCC[n+]1c[nH]c(C)c1.O=S(=O)([O-])c1cc(O)ccc1O
InChIInChI=1S/C12H22N2.C6H6O5S/c1-3-4-5-6-7-8-9-14-10-12(2)13-11-14;7-4-1-2-5(8)6(3-4)12(9,10)11/h10-11H,3-9H2,1-2H3;1-3,7-8H,(H,9,10,11)
InChIKeyVPJCMRWSWHFILR-UHFFFAOYSA-N
MW384.50 g/mol
LogP2.97
Rot. Bonds8

About 2,5-dihydroxybenzenesulfonate;5-methyl-3-octyl-1H-imidazol-3-ium

2,5-dihydroxybenzenesulfonate;5-methyl-3-octyl-1H-imidazol-3-ium (PubChem CID 87749307) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is 2,5-dihydroxybenzenesulfonate;5-methyl-3-octyl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2,5-dihydroxybenzenesulfonate;5-methyl-3-octyl-1H-imidazol-3-ium
PubChem CID87749307
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC Name2,5-dihydroxybenzenesulfonate;5-methyl-3-octyl-1H-imidazol-3-ium
SMILESCCCCCCCC[n+]1c[nH]c(C)c1.O=S(=O)([O-])c1cc(O)ccc1O
InChIInChI=1S/C12H22N2.C6H6O5S/c1-3-4-5-6-7-8-9-14-10-12(2)13-11-14;7-4-1-2-5(8)6(3-4)12(9,10)11/h10-11H,3-9H2,1-2H3;1-3,7-8H,(H,9,10,11)
InChIKeyVPJCMRWSWHFILR-UHFFFAOYSA-N
XLogP2.97
TPSA117.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-hexadecyl-5-methyl-1H-imidazol-3-ium
CID 14157056
2,5-dihydroxybenzenesulfonate
CID 3625248
CID 88758961
CID 88758961
1-dodecyl-4-methylpyridin-1-ium;trifluoromethanesulfonate
CID 171615379
sodium 2,5-dihydroxy-4-pentadecylbenzenesulfonate
CID 23693691
methanesulfonate;1-octyl-4-(1-octylpyridin-1-ium-4-yl)pyridin-1-ium
CID 71429108
1-hexyl-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium;methanesulfonate
CID 71429109
calcium;4-hydroxy-2-tetradecylbenzenesulfonic acid;4-oxido-2-tetradecylbenzenesulfonate
CID 101301542
5-hydroxy-2-methylbenzenesulfonate;tetraethylazanium
CID 87657580
4-ethyl-1-hexylpyridin-1-ium;methanesulfonate
CID 171571133
2,5-dihydroxybenzamide;octane
CID 68597102
4-methylbenzenesulfonate;1-octadecylpyridin-1-ium
CID 18183802

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxybenzenesulfonate;5-methyl-3-octyl-1H-imidazol-3-ium?
The IUPAC name of 2,5-dihydroxybenzenesulfonate;5-methyl-3-octyl-1H-imidazol-3-ium (CID 87749307) is 2,5-dihydroxybenzenesulfonate;5-methyl-3-octyl-1H-imidazol-3-ium.
What is the SMILES notation for 2,5-dihydroxybenzenesulfonate;5-methyl-3-octyl-1H-imidazol-3-ium?
The canonical SMILES for 2,5-dihydroxybenzenesulfonate;5-methyl-3-octyl-1H-imidazol-3-ium is CCCCCCCC[n+]1c[nH]c(C)c1.O=S(=O)([O-])c1cc(O)ccc1O.
What is the InChIKey of 2,5-dihydroxybenzenesulfonate;5-methyl-3-octyl-1H-imidazol-3-ium?
The InChIKey is VPJCMRWSWHFILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2.C6H6O5S/c1-3-4-5-6-7-8-9-14-10-12(2)13-11-14;7-4-1-2-5(8)6(3-4)12(9,10)11/h10-11H,3-9H2,1-2H3;1-3,7-8H,(H,9,10,11).
What are the key properties of 2,5-dihydroxybenzenesulfonate;5-methyl-3-octyl-1H-imidazol-3-ium?
2,5-dihydroxybenzenesulfonate;5-methyl-3-octyl-1H-imidazol-3-ium has a molecular weight of 384.50 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxybenzenesulfonate;5-methyl-3-octyl-1H-imidazol-3-ium is sourced from PubChem (CID 87749307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).