1-dodecyl-3-methylimidazol-3-ium;hydrogen sulfite

C16H32N2O3S — CID 142702549

IUPAC1-dodecyl-3-methylimidazol-3-ium;hydrogen sulfite
SMILESCCCCCCCCCCCCn1cc[n+](C)c1.O=S([O-])O
InChIInChI=1S/C16H31N2.H2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;1-4(2)3/h14-16H,3-13H2,1-2H3;(H2,1,2,3)/q+1;/p-1
InChIKeyUJOQSMQQEXNTFX-UHFFFAOYSA-M
MW332.51 g/mol
LogP3.57
Rot. Bonds11

About 1-dodecyl-3-methylimidazol-3-ium;hydrogen sulfite

1-dodecyl-3-methylimidazol-3-ium;hydrogen sulfite (PubChem CID 142702549) has the molecular formula C16H32N2O3S and a molecular weight of 332.51 g/mol. Its IUPAC name is 1-dodecyl-3-methylimidazol-3-ium;hydrogen sulfite.

Molecular Properties

Compound Name1-dodecyl-3-methylimidazol-3-ium;hydrogen sulfite
PubChem CID142702549
Molecular FormulaC16H32N2O3S
Molecular Weight332.51 g/mol
Exact Mass332.21
IUPAC Name1-dodecyl-3-methylimidazol-3-ium;hydrogen sulfite
SMILESCCCCCCCCCCCCn1cc[n+](C)c1.O=S([O-])O
InChIInChI=1S/C16H31N2.H2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;1-4(2)3/h14-16H,3-13H2,1-2H3;(H2,1,2,3)/q+1;/p-1
InChIKeyUJOQSMQQEXNTFX-UHFFFAOYSA-M
XLogP3.57
TPSA69.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate
CID 71551842
1-decyl-3-methylimidazol-3-ium;tetradecanoate
CID 175540222
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
heptakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoride
CID 175093615
1-methyl-3-octylimidazol-1-ium;naphthalene;acetate
CID 161296622
1-methyl-3-nonylimidazol-1-ium;2,3,4,5,6-pentafluorobenzoate
CID 141403603
1-decyl-3-methylimidazol-3-ium thiocyanate
CID 23105183

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-methylimidazol-3-ium;hydrogen sulfite?
The IUPAC name of 1-dodecyl-3-methylimidazol-3-ium;hydrogen sulfite (CID 142702549) is 1-dodecyl-3-methylimidazol-3-ium;hydrogen sulfite.
What is the SMILES notation for 1-dodecyl-3-methylimidazol-3-ium;hydrogen sulfite?
The canonical SMILES for 1-dodecyl-3-methylimidazol-3-ium;hydrogen sulfite is CCCCCCCCCCCCn1cc[n+](C)c1.O=S([O-])O.
What is the InChIKey of 1-dodecyl-3-methylimidazol-3-ium;hydrogen sulfite?
The InChIKey is UJOQSMQQEXNTFX-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H31N2.H2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;1-4(2)3/h14-16H,3-13H2,1-2H3;(H2,1,2,3)/q+1;/p-1.
What are the key properties of 1-dodecyl-3-methylimidazol-3-ium;hydrogen sulfite?
1-dodecyl-3-methylimidazol-3-ium;hydrogen sulfite has a molecular weight of 332.51 g/mol, XLogP of 3.57, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-methylimidazol-3-ium;hydrogen sulfite is sourced from PubChem (CID 142702549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).