3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonic acid;1-hexyl-3-methylimidazol-3-ium;1-methyl-3-pentylimidazol-1-ium;methyl sulfate;4-pyridin-1-ium-1-ylbutane-1-sulfonic acid;toluene;trifluoromethanesulfonate;sulfite

C45H76F3N7O16S5 — CID 161247281

IUPAC3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonic acid;1-hexyl-3-methylimidazol-3-ium;1-methyl-3-pentylimidazol-1-ium;methyl sulfate;4-pyridin-1-ium-1-ylbutane-1-sulfonic acid;toluene;trifluoromethanesulfonate;sulfite
SMILESCCCCCCn1cc[n+](C)c1.CCCCCn1cc[n+](C)c1.CCn1cc[n+](CCCS(=O)(=O)O)c1.COS(=O)(=O)[O-].Cc1ccccc1.O=S(=O)(O)CCCC[n+]1ccccc1.O=S(=O)([O-])C(F)(F)F.O=S([O-])[O-]
InChIInChI=1S/C10H19N2.C9H17N2.C9H13NO3S.C8H14N2O3S.C7H8.CHF3O3S.CH4O4S.H2O3S/c1-3-4-5-6-7-12-9-8-11(2)10-12;1-3-4-5-6-11-8-7-10(2)9-11;11-14(12,13)9-5-4-8-10-6-2-1-3-7-10;1-2-9-5-6-10(8-9)4-3-7-14(11,12)13;1-7-5-3-2-4-6-7;2-1(3,4)8(5,6)7;1-5-6(2,3)4;1-4(2)3/h8-10H,3-7H2,1-2H3;7-9H,3-6H2,1-2H3;1-3,6-7H,4-5,8-9H2;5-6,8H,2-4,7H2,1H3;2-6H,1H3;(H,5,6,7);1H3,(H,2,3,4);(H2,1,2,3)/q2*+1;;;;;;/p-2
InChIKeyDCFALDSGPJUWKD-UHFFFAOYSA-L
MW1188.46 g/mol
LogP4.25
Rot. Bonds20

About 3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonic acid;1-hexyl-3-methylimidazol-3-ium;1-methyl-3-pentylimidazol-1-ium;methyl sulfate;4-pyridin-1-ium-1-ylbutane-1-sulfonic acid;toluene;trifluoromethanesulfonate;sulfite

3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonic acid;1-hexyl-3-methylimidazol-3-ium;1-methyl-3-pentylimidazol-1-ium;methyl sulfate;4-pyridin-1-ium-1-ylbutane-1-sulfonic acid;toluene;trifluoromethanesulfonate;sulfite (PubChem CID 161247281) has the molecular formula C45H76F3N7O16S5 and a molecular weight of 1188.46 g/mol. Its IUPAC name is 3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonic acid;1-hexyl-3-methylimidazol-3-ium;1-methyl-3-pentylimidazol-1-ium;methyl sulfate;4-pyridin-1-ium-1-ylbutane-1-sulfonic acid;toluene;trifluoromethanesulfonate;sulfite.

Molecular Properties

Compound Name3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonic acid;1-hexyl-3-methylimidazol-3-ium;1-methyl-3-pentylimidazol-1-ium;methyl sulfate;4-pyridin-1-ium-1-ylbutane-1-sulfonic acid;toluene;trifluoromethanesulfonate;sulfite
PubChem CID161247281
Molecular FormulaC45H76F3N7O16S5
Molecular Weight1188.46 g/mol
Exact Mass1187.39
IUPAC Name3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonic acid;1-hexyl-3-methylimidazol-3-ium;1-methyl-3-pentylimidazol-1-ium;methyl sulfate;4-pyridin-1-ium-1-ylbutane-1-sulfonic acid;toluene;trifluoromethanesulfonate;sulfite
SMILESCCCCCCn1cc[n+](C)c1.CCCCCn1cc[n+](C)c1.CCn1cc[n+](CCCS(=O)(=O)O)c1.COS(=O)(=O)[O-].Cc1ccccc1.O=S(=O)(O)CCCC[n+]1ccccc1.O=S(=O)([O-])C(F)(F)F.O=S([O-])[O-]
InChIInChI=1S/C10H19N2.C9H17N2.C9H13NO3S.C8H14N2O3S.C7H8.CHF3O3S.CH4O4S.H2O3S/c1-3-4-5-6-7-12-9-8-11(2)10-12;1-3-4-5-6-11-8-7-10(2)9-11;11-14(12,13)9-5-4-8-10-6-2-1-3-7-10;1-2-9-5-6-10(8-9)4-3-7-14(11,12)13;1-7-5-3-2-4-6-7;2-1(3,4)8(5,6)7;1-5-6(2,3)4;1-4(2)3/h8-10H,3-7H2,1-2H3;7-9H,3-6H2,1-2H3;1-3,6-7H,4-5,8-9H2;5-6,8H,2-4,7H2,1H3;2-6H,1H3;(H,5,6,7);1H3,(H,2,3,4);(H2,1,2,3)/q2*+1;;;;;;/p-2
InChIKeyDCFALDSGPJUWKD-UHFFFAOYSA-L
XLogP4.25
TPSA325.87 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001188.46
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze 3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonic acid;1-hexyl-3-methylimidazol-3-ium;1-methyl-3-pentylimidazol-1-ium;methyl sulfate;4-pyridin-1-ium-1-ylbutane-1-sulfonic acid;toluene;trifluoromethanesulfonate;sulfite with MolForge

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Related Compounds

4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate
CID 11339599
1-hexyl-3-methylimidazol-3-ium;methyl sulfate
CID 86645094
1,3-dibutylimidazol-1-ium;trifluoromethanesulfonate
CID 139468131
hydrogen sulfate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid
CID 11290044
1-dodecyl-4-methylpyridin-1-ium;trifluoromethanesulfonate
CID 171615379
8-(3-methylimidazol-3-ium-1-yl)octane-1-sulfonic acid
CID 102082718
4-methylbenzenesulfonate;1-methyl-3-octadecylimidazol-1-ium
CID 21260126
1-butyl-3-decylimidazol-3-ium;hydrogen sulfate
CID 168720001
butane-1,4-disulfonate;bis(1-hexyl-3-methylimidazol-3-ium)
CID 140766452
1-benzyl-3-butylimidazol-1-ium;trifluoromethanesulfonate
CID 171853577
1-dodecyl-3-methylimidazol-3-ium;hydrogen sulfite
CID 142702549
1,3-bis[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102441081

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonic acid;1-hexyl-3-methylimidazol-3-ium;1-methyl-3-pentylimidazol-1-ium;methyl sulfate;4-pyridin-1-ium-1-ylbutane-1-sulfonic acid;toluene;trifluoromethanesulfonate;sulfite?
The IUPAC name of 3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonic acid;1-hexyl-3-methylimidazol-3-ium;1-methyl-3-pentylimidazol-1-ium;methyl sulfate;4-pyridin-1-ium-1-ylbutane-1-sulfonic acid;toluene;trifluoromethanesulfonate;sulfite (CID 161247281) is 3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonic acid;1-hexyl-3-methylimidazol-3-ium;1-methyl-3-pentylimidazol-1-ium;methyl sulfate;4-pyridin-1-ium-1-ylbutane-1-sulfonic acid;toluene;trifluoromethanesulfonate;sulfite.
What is the SMILES notation for 3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonic acid;1-hexyl-3-methylimidazol-3-ium;1-methyl-3-pentylimidazol-1-ium;methyl sulfate;4-pyridin-1-ium-1-ylbutane-1-sulfonic acid;toluene;trifluoromethanesulfonate;sulfite?
The canonical SMILES for 3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonic acid;1-hexyl-3-methylimidazol-3-ium;1-methyl-3-pentylimidazol-1-ium;methyl sulfate;4-pyridin-1-ium-1-ylbutane-1-sulfonic acid;toluene;trifluoromethanesulfonate;sulfite is CCCCCCn1cc[n+](C)c1.CCCCCn1cc[n+](C)c1.CCn1cc[n+](CCCS(=O)(=O)O)c1.COS(=O)(=O)[O-].Cc1ccccc1.O=S(=O)(O)CCCC[n+]1ccccc1.O=S(=O)([O-])C(F)(F)F.O=S([O-])[O-].
What is the InChIKey of 3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonic acid;1-hexyl-3-methylimidazol-3-ium;1-methyl-3-pentylimidazol-1-ium;methyl sulfate;4-pyridin-1-ium-1-ylbutane-1-sulfonic acid;toluene;trifluoromethanesulfonate;sulfite?
The InChIKey is DCFALDSGPJUWKD-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H19N2.C9H17N2.C9H13NO3S.C8H14N2O3S.C7H8.CHF3O3S.CH4O4S.H2O3S/c1-3-4-5-6-7-12-9-8-11(2)10-12;1-3-4-5-6-11-8-7-10(2)9-11;11-14(12,13)9-5-4-8-10-6-2-1-3-7-10;1-2-9-5-6-10(8-9)4-3-7-14(11,12)13;1-7-5-3-2-4-6-7;2-1(3,4)8(5,6)7;1-5-6(2,3)4;1-4(2)3/h8-10H,3-7H2,1-2H3;7-9H,3-6H2,1-2H3;1-3,6-7H,4-5,8-9H2;5-6,8H,2-4,7H2,1H3;2-6H,1H3;(H,5,6,7);1H3,(H,2,3,4);(H2,1,2,3)/q2*+1;;;;;;/p-2.
What are the key properties of 3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonic acid;1-hexyl-3-methylimidazol-3-ium;1-methyl-3-pentylimidazol-1-ium;methyl sulfate;4-pyridin-1-ium-1-ylbutane-1-sulfonic acid;toluene;trifluoromethanesulfonate;sulfite?
3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonic acid;1-hexyl-3-methylimidazol-3-ium;1-methyl-3-pentylimidazol-1-ium;methyl sulfate;4-pyridin-1-ium-1-ylbutane-1-sulfonic acid;toluene;trifluoromethanesulfonate;sulfite has a molecular weight of 1188.46 g/mol, XLogP of 4.25, 20 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonic acid;1-hexyl-3-methylimidazol-3-ium;1-methyl-3-pentylimidazol-1-ium;methyl sulfate;4-pyridin-1-ium-1-ylbutane-1-sulfonic acid;toluene;trifluoromethanesulfonate;sulfite is sourced from PubChem (CID 161247281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).