1-(1-hexadecoxypropan-2-yl)-3-methylimidazol-3-ium

C23H45N2O+ — CID 19965790

IUPAC1-(1-hexadecoxypropan-2-yl)-3-methylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCOCC(C)n1cc[n+](C)c1
InChIInChI=1S/C23H45N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-21-23(2)25-19-18-24(3)22-25/h18-19,22-23H,4-17,20-21H2,1-3H3/q+1
InChIKeyGOITWRRCFBWPMF-UHFFFAOYSA-N
MW365.63 g/mol
LogP6.37
Rot. Bonds18

About 1-(1-hexadecoxypropan-2-yl)-3-methylimidazol-3-ium

1-(1-hexadecoxypropan-2-yl)-3-methylimidazol-3-ium (PubChem CID 19965790) has the molecular formula C23H45N2O+ and a molecular weight of 365.63 g/mol. Its IUPAC name is 1-(1-hexadecoxypropan-2-yl)-3-methylimidazol-3-ium.

Molecular Properties

Compound Name1-(1-hexadecoxypropan-2-yl)-3-methylimidazol-3-ium
PubChem CID19965790
Molecular FormulaC23H45N2O+
Molecular Weight365.63 g/mol
Exact Mass365.35
IUPAC Name1-(1-hexadecoxypropan-2-yl)-3-methylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCOCC(C)n1cc[n+](C)c1
InChIInChI=1S/C23H45N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-21-23(2)25-19-18-24(3)22-25/h18-19,22-23H,4-17,20-21H2,1-3H3/q+1
InChIKeyGOITWRRCFBWPMF-UHFFFAOYSA-N
XLogP6.37
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.63
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-heptan-2-yl-3-methylimidazol-3-ium tetrafluoroborate
CID 174423729
1-methyl-3-nonacosan-15-ylimidazol-1-ium
CID 146520983
[1-hexadecoxy-3-(3-methylimidazol-3-ium-1-yl)propan-2-yl] acetate iodide
CID 19965800
1-ethyl-3-octan-2-ylimidazol-1-ium
CID 175596786
1-(2-methylpropoxy)tridecane
CID 91526471
1-(2-methylpropoxy)undecane
CID 58527571
1-methyl-3-(octadec-9-enoxymethyl)imidazol-1-ium chloride
CID 173434203
1-(2-hexoxypropoxy)hexane
CID 71353992
1-dodecoxyhexadecane
CID 22256973
1-decoxydocosane
CID 87077677
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766

Frequently Asked Questions

What is the IUPAC name of 1-(1-hexadecoxypropan-2-yl)-3-methylimidazol-3-ium?
The IUPAC name of 1-(1-hexadecoxypropan-2-yl)-3-methylimidazol-3-ium (CID 19965790) is 1-(1-hexadecoxypropan-2-yl)-3-methylimidazol-3-ium.
What is the SMILES notation for 1-(1-hexadecoxypropan-2-yl)-3-methylimidazol-3-ium?
The canonical SMILES for 1-(1-hexadecoxypropan-2-yl)-3-methylimidazol-3-ium is CCCCCCCCCCCCCCCCOCC(C)n1cc[n+](C)c1.
What is the InChIKey of 1-(1-hexadecoxypropan-2-yl)-3-methylimidazol-3-ium?
The InChIKey is GOITWRRCFBWPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-21-23(2)25-19-18-24(3)22-25/h18-19,22-23H,4-17,20-21H2,1-3H3/q+1.
What are the key properties of 1-(1-hexadecoxypropan-2-yl)-3-methylimidazol-3-ium?
1-(1-hexadecoxypropan-2-yl)-3-methylimidazol-3-ium has a molecular weight of 365.63 g/mol, XLogP of 6.37, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hexadecoxypropan-2-yl)-3-methylimidazol-3-ium is sourced from PubChem (CID 19965790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).