propyl 3-butylimidazol-3-ium-1-sulfonate

C10H19N2O3S+ — CID 172561864

IUPACpropyl 3-butylimidazol-3-ium-1-sulfonate
SMILESCCCC[n+]1ccn(S(=O)(=O)OCCC)c1
InChIInChI=1S/C10H19N2O3S/c1-3-5-6-11-7-8-12(10-11)16(13,14)15-9-4-2/h7-8,10H,3-6,9H2,1-2H3/q+1
InChIKeyVGRDNDIQPRWKHZ-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.10
Rot. Bonds7

About propyl 3-butylimidazol-3-ium-1-sulfonate

propyl 3-butylimidazol-3-ium-1-sulfonate (PubChem CID 172561864) has the molecular formula C10H19N2O3S+ and a molecular weight of 247.34 g/mol. Its IUPAC name is propyl 3-butylimidazol-3-ium-1-sulfonate.

Molecular Properties

Compound Namepropyl 3-butylimidazol-3-ium-1-sulfonate
PubChem CID172561864
Molecular FormulaC10H19N2O3S+
Molecular Weight247.34 g/mol
Exact Mass247.11
IUPAC Namepropyl 3-butylimidazol-3-ium-1-sulfonate
SMILESCCCC[n+]1ccn(S(=O)(=O)OCCC)c1
InChIInChI=1S/C10H19N2O3S/c1-3-5-6-11-7-8-12(10-11)16(13,14)15-9-4-2/h7-8,10H,3-6,9H2,1-2H3/q+1
InChIKeyVGRDNDIQPRWKHZ-UHFFFAOYSA-N
XLogP1.10
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-methylsulfonylimidazol-1-ium chloride
CID 71093698
1-butyl-3-ethylimidazol-1-ium
CID 10313448
1-butyl-3-[2-[2-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethyl]imidazol-1-ium
CID 91820734
1-butylpyridin-1-ium;1-propoxybutane-1-sulfonate
CID 87200429
(3-butylimidazol-3-ium-1-yl)-trimethoxysilane bromide
CID 175325768
1-butyl-3-tetradecan-2-ylimidazol-1-ium
CID 90707933
1-dodecyl-3-[2-[2-(3-dodecylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium
CID 102407090
1,3-dibutylimidazol-1-ium;trifluoromethanesulfonate
CID 139468131
1,3-bis(3-pentoxypropyl)imidazol-1-ium
CID 170168188
1-(3-butylimidazol-3-ium-1-yl)ethanamine hexafluorophosphate
CID 175183729
1,3-bis(3-butoxypropyl)imidazol-1-ium hydroxide
CID 169209876
1-ethyl-3-nonadecylimidazol-3-ium
CID 87810884

Frequently Asked Questions

What is the IUPAC name of propyl 3-butylimidazol-3-ium-1-sulfonate?
The IUPAC name of propyl 3-butylimidazol-3-ium-1-sulfonate (CID 172561864) is propyl 3-butylimidazol-3-ium-1-sulfonate.
What is the SMILES notation for propyl 3-butylimidazol-3-ium-1-sulfonate?
The canonical SMILES for propyl 3-butylimidazol-3-ium-1-sulfonate is CCCC[n+]1ccn(S(=O)(=O)OCCC)c1.
What is the InChIKey of propyl 3-butylimidazol-3-ium-1-sulfonate?
The InChIKey is VGRDNDIQPRWKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N2O3S/c1-3-5-6-11-7-8-12(10-11)16(13,14)15-9-4-2/h7-8,10H,3-6,9H2,1-2H3/q+1.
What are the key properties of propyl 3-butylimidazol-3-ium-1-sulfonate?
propyl 3-butylimidazol-3-ium-1-sulfonate has a molecular weight of 247.34 g/mol, XLogP of 1.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-butylimidazol-3-ium-1-sulfonate is sourced from PubChem (CID 172561864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).