1-[3-(3-heptylimidazol-1-ium-1-yl)propylamino]butan-2-ol

C17H34N3O+ — CID 126732943

IUPAC1-[3-(3-heptylimidazol-1-ium-1-yl)propylamino]butan-2-ol
SMILESCCCCCCCn1cc[n+](CCCNCC(O)CC)c1
InChIInChI=1S/C17H34N3O/c1-3-5-6-7-8-11-19-13-14-20(16-19)12-9-10-18-15-17(21)4-2/h13-14,16-18,21H,3-12,15H2,1-2H3/q+1
InChIKeyRTRSMECMPUWEOI-UHFFFAOYSA-N
MW296.48 g/mol
LogP2.50
Rot. Bonds13

About 1-[3-(3-heptylimidazol-1-ium-1-yl)propylamino]butan-2-ol

1-[3-(3-heptylimidazol-1-ium-1-yl)propylamino]butan-2-ol (PubChem CID 126732943) has the molecular formula C17H34N3O+ and a molecular weight of 296.48 g/mol. Its IUPAC name is 1-[3-(3-heptylimidazol-1-ium-1-yl)propylamino]butan-2-ol.

Molecular Properties

Compound Name1-[3-(3-heptylimidazol-1-ium-1-yl)propylamino]butan-2-ol
PubChem CID126732943
Molecular FormulaC17H34N3O+
Molecular Weight296.48 g/mol
Exact Mass296.27
IUPAC Name1-[3-(3-heptylimidazol-1-ium-1-yl)propylamino]butan-2-ol
SMILESCCCCCCCn1cc[n+](CCCNCC(O)CC)c1
InChIInChI=1S/C17H34N3O/c1-3-5-6-7-8-11-19-13-14-20(16-19)12-9-10-18-15-17(21)4-2/h13-14,16-18,21H,3-12,15H2,1-2H3/q+1
InChIKeyRTRSMECMPUWEOI-UHFFFAOYSA-N
XLogP2.50
TPSA41.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 52.50
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1,3-dioctylimidazol-1-ium bromide
CID 141246153
1,3-dioctylimidazol-1-ium fluoride
CID 141499000
1-hexadecyl-3-tetradecylimidazol-1-ium bromide
CID 166517209
1,3-dihexylimidazol-1-ium bromide
CID 13045373
bis(1,3-didodecylimidazol-1-ium) diiodide
CID 139144498

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-heptylimidazol-1-ium-1-yl)propylamino]butan-2-ol?
The IUPAC name of 1-[3-(3-heptylimidazol-1-ium-1-yl)propylamino]butan-2-ol (CID 126732943) is 1-[3-(3-heptylimidazol-1-ium-1-yl)propylamino]butan-2-ol.
What is the SMILES notation for 1-[3-(3-heptylimidazol-1-ium-1-yl)propylamino]butan-2-ol?
The canonical SMILES for 1-[3-(3-heptylimidazol-1-ium-1-yl)propylamino]butan-2-ol is CCCCCCCn1cc[n+](CCCNCC(O)CC)c1.
What is the InChIKey of 1-[3-(3-heptylimidazol-1-ium-1-yl)propylamino]butan-2-ol?
The InChIKey is RTRSMECMPUWEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N3O/c1-3-5-6-7-8-11-19-13-14-20(16-19)12-9-10-18-15-17(21)4-2/h13-14,16-18,21H,3-12,15H2,1-2H3/q+1.
What are the key properties of 1-[3-(3-heptylimidazol-1-ium-1-yl)propylamino]butan-2-ol?
1-[3-(3-heptylimidazol-1-ium-1-yl)propylamino]butan-2-ol has a molecular weight of 296.48 g/mol, XLogP of 2.50, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-heptylimidazol-1-ium-1-yl)propylamino]butan-2-ol is sourced from PubChem (CID 126732943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).