3-(3-hexyl-2H-imidazol-1-yl)propyl sulfite

C12H23N2O3S- — CID 174671432

IUPAC3-(3-hexyl-2H-imidazol-1-yl)propyl sulfite
SMILESCCCCCCN1C=CN(CCCOS(=O)[O-])C1
InChIInChI=1S/C12H24N2O3S/c1-2-3-4-5-7-13-9-10-14(12-13)8-6-11-17-18(15)16/h9-10H,2-8,11-12H2,1H3,(H,15,16)/p-1
InChIKeyNLEIQIBXFPAZMV-UHFFFAOYSA-M
MW275.39 g/mol
LogP1.81
Rot. Bonds10

About 3-(3-hexyl-2H-imidazol-1-yl)propyl sulfite

3-(3-hexyl-2H-imidazol-1-yl)propyl sulfite (PubChem CID 174671432) has the molecular formula C12H23N2O3S- and a molecular weight of 275.39 g/mol. Its IUPAC name is 3-(3-hexyl-2H-imidazol-1-yl)propyl sulfite.

Molecular Properties

Compound Name3-(3-hexyl-2H-imidazol-1-yl)propyl sulfite
PubChem CID174671432
Molecular FormulaC12H23N2O3S-
Molecular Weight275.39 g/mol
Exact Mass275.14
IUPAC Name3-(3-hexyl-2H-imidazol-1-yl)propyl sulfite
SMILESCCCCCCN1C=CN(CCCOS(=O)[O-])C1
InChIInChI=1S/C12H24N2O3S/c1-2-3-4-5-7-13-9-10-14(12-13)8-6-11-17-18(15)16/h9-10H,2-8,11-12H2,1H3,(H,15,16)/p-1
InChIKeyNLEIQIBXFPAZMV-UHFFFAOYSA-M
XLogP1.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
methane;octyl sulfite
CID 159287523
1-decyl-3-ethyl-2H-imidazole
CID 19864130
potassium;hydride;octyl sulfite
CID 174439661

Frequently Asked Questions

What is the IUPAC name of 3-(3-hexyl-2H-imidazol-1-yl)propyl sulfite?
The IUPAC name of 3-(3-hexyl-2H-imidazol-1-yl)propyl sulfite (CID 174671432) is 3-(3-hexyl-2H-imidazol-1-yl)propyl sulfite.
What is the SMILES notation for 3-(3-hexyl-2H-imidazol-1-yl)propyl sulfite?
The canonical SMILES for 3-(3-hexyl-2H-imidazol-1-yl)propyl sulfite is CCCCCCN1C=CN(CCCOS(=O)[O-])C1.
What is the InChIKey of 3-(3-hexyl-2H-imidazol-1-yl)propyl sulfite?
The InChIKey is NLEIQIBXFPAZMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H24N2O3S/c1-2-3-4-5-7-13-9-10-14(12-13)8-6-11-17-18(15)16/h9-10H,2-8,11-12H2,1H3,(H,15,16)/p-1.
What are the key properties of 3-(3-hexyl-2H-imidazol-1-yl)propyl sulfite?
3-(3-hexyl-2H-imidazol-1-yl)propyl sulfite has a molecular weight of 275.39 g/mol, XLogP of 1.81, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hexyl-2H-imidazol-1-yl)propyl sulfite is sourced from PubChem (CID 174671432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).