3-octyl-1-propyl-2H-imidazol-1-ium-1-sulfinic acid

C14H29N2O2S+ — CID 71212326

IUPAC3-octyl-1-propyl-2H-imidazol-1-ium-1-sulfinic acid
SMILESCCCCCCCCN1C=C[N+](CCC)(S(=O)O)C1
InChIInChI=1S/C14H28N2O2S/c1-3-5-6-7-8-9-10-15-11-13-16(14-15,12-4-2)19(17)18/h11,13H,3-10,12,14H2,1-2H3/p+1
InChIKeyRCHCVGDDKYWJCV-UHFFFAOYSA-O
MW289.47 g/mol
LogP3.45
Rot. Bonds10

About 3-octyl-1-propyl-2H-imidazol-1-ium-1-sulfinic acid

3-octyl-1-propyl-2H-imidazol-1-ium-1-sulfinic acid (PubChem CID 71212326) has the molecular formula C14H29N2O2S+ and a molecular weight of 289.47 g/mol. Its IUPAC name is 3-octyl-1-propyl-2H-imidazol-1-ium-1-sulfinic acid.

Molecular Properties

Compound Name3-octyl-1-propyl-2H-imidazol-1-ium-1-sulfinic acid
PubChem CID71212326
Molecular FormulaC14H29N2O2S+
Molecular Weight289.47 g/mol
Exact Mass289.19
IUPAC Name3-octyl-1-propyl-2H-imidazol-1-ium-1-sulfinic acid
SMILESCCCCCCCCN1C=C[N+](CCC)(S(=O)O)C1
InChIInChI=1S/C14H28N2O2S/c1-3-5-6-7-8-9-10-15-11-13-16(14-15,12-4-2)19(17)18/h11,13H,3-10,12,14H2,1-2H3/p+1
InChIKeyRCHCVGDDKYWJCV-UHFFFAOYSA-O
XLogP3.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-octyl-2H-imidazol-1-ium-1-carboxylic acid
CID 156700753
3-butyl-1-hexyl-1-(sulfinatoamino)-2H-imidazol-1-ium
CID 174970705
2-(1,3-dibutyl-2H-imidazol-1-ium-1-yl)acetic acid
CID 139327100
1-pentadecyl-3-tridecyl-2H-imidazole
CID 69396629
1-hexadecyl-3-octadecyl-2H-imidazole
CID 68970156
1-heptyl-3-nonyl-2H-imidazole
CID 69393199
1-nonyl-3-undecyl-2H-imidazole
CID 69391482
1-dodecyl-3-octadecyl-2H-imidazole
CID 68899578
1-octyl-3-undecyl-2H-imidazole
CID 69389433
1-hexyl-3-nonadecyl-2H-imidazole
CID 69396204
1,3-di(nonyl)-2H-imidazole
CID 69395396
1-hexyl-3-octadecyl-2H-imidazole
CID 68966514

Frequently Asked Questions

What is the IUPAC name of 3-octyl-1-propyl-2H-imidazol-1-ium-1-sulfinic acid?
The IUPAC name of 3-octyl-1-propyl-2H-imidazol-1-ium-1-sulfinic acid (CID 71212326) is 3-octyl-1-propyl-2H-imidazol-1-ium-1-sulfinic acid.
What is the SMILES notation for 3-octyl-1-propyl-2H-imidazol-1-ium-1-sulfinic acid?
The canonical SMILES for 3-octyl-1-propyl-2H-imidazol-1-ium-1-sulfinic acid is CCCCCCCCN1C=C[N+](CCC)(S(=O)O)C1.
What is the InChIKey of 3-octyl-1-propyl-2H-imidazol-1-ium-1-sulfinic acid?
The InChIKey is RCHCVGDDKYWJCV-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H28N2O2S/c1-3-5-6-7-8-9-10-15-11-13-16(14-15,12-4-2)19(17)18/h11,13H,3-10,12,14H2,1-2H3/p+1.
What are the key properties of 3-octyl-1-propyl-2H-imidazol-1-ium-1-sulfinic acid?
3-octyl-1-propyl-2H-imidazol-1-ium-1-sulfinic acid has a molecular weight of 289.47 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyl-1-propyl-2H-imidazol-1-ium-1-sulfinic acid is sourced from PubChem (CID 71212326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).