1-decyl-3-(hexoxymethyl)imidazol-3-ium

C20H39N2O+ — CID 100948562

IUPAC1-decyl-3-(hexoxymethyl)imidazol-3-ium
SMILESCCCCCCCCCCn1cc[n+](COCCCCCC)c1
InChIInChI=1S/C20H39N2O/c1-3-5-7-9-10-11-12-13-15-21-16-17-22(19-21)20-23-18-14-8-6-4-2/h16-17,19H,3-15,18,20H2,1-2H3/q+1
InChIKeyNZQPNBFTKSPQCV-UHFFFAOYSA-N
MW323.55 g/mol
LogP5.47
Rot. Bonds16

About 1-decyl-3-(hexoxymethyl)imidazol-3-ium

1-decyl-3-(hexoxymethyl)imidazol-3-ium (PubChem CID 100948562) has the molecular formula C20H39N2O+ and a molecular weight of 323.55 g/mol. Its IUPAC name is 1-decyl-3-(hexoxymethyl)imidazol-3-ium.

Molecular Properties

Compound Name1-decyl-3-(hexoxymethyl)imidazol-3-ium
PubChem CID100948562
Molecular FormulaC20H39N2O+
Molecular Weight323.55 g/mol
Exact Mass323.31
IUPAC Name1-decyl-3-(hexoxymethyl)imidazol-3-ium
SMILESCCCCCCCCCCn1cc[n+](COCCCCCC)c1
InChIInChI=1S/C20H39N2O/c1-3-5-7-9-10-11-12-13-15-21-16-17-22(19-21)20-23-18-14-8-6-4-2/h16-17,19H,3-15,18,20H2,1-2H3/q+1
InChIKeyNZQPNBFTKSPQCV-UHFFFAOYSA-N
XLogP5.47
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.55
LogP ≤ 55.47
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-decyl-3-(nonoxymethyl)imidazol-3-ium
CID 101138570
1-pentyl-3-[6-[(3-pentylimidazol-1-ium-1-yl)methoxy]hexoxymethyl]imidazol-3-ium dichloride
CID 175685007
1-tetradecyl-3-[3-[(3-tetradecylimidazol-1-ium-1-yl)methoxy]propoxymethyl]imidazol-3-ium dichloride
CID 175686282
1-(butoxymethyl)-3-(decoxymethyl)imidazol-3-ium
CID 101112370
1,3-bis(3-pentoxypropyl)imidazol-1-ium
CID 170168188
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147

Frequently Asked Questions

What is the IUPAC name of 1-decyl-3-(hexoxymethyl)imidazol-3-ium?
The IUPAC name of 1-decyl-3-(hexoxymethyl)imidazol-3-ium (CID 100948562) is 1-decyl-3-(hexoxymethyl)imidazol-3-ium.
What is the SMILES notation for 1-decyl-3-(hexoxymethyl)imidazol-3-ium?
The canonical SMILES for 1-decyl-3-(hexoxymethyl)imidazol-3-ium is CCCCCCCCCCn1cc[n+](COCCCCCC)c1.
What is the InChIKey of 1-decyl-3-(hexoxymethyl)imidazol-3-ium?
The InChIKey is NZQPNBFTKSPQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N2O/c1-3-5-7-9-10-11-12-13-15-21-16-17-22(19-21)20-23-18-14-8-6-4-2/h16-17,19H,3-15,18,20H2,1-2H3/q+1.
What are the key properties of 1-decyl-3-(hexoxymethyl)imidazol-3-ium?
1-decyl-3-(hexoxymethyl)imidazol-3-ium has a molecular weight of 323.55 g/mol, XLogP of 5.47, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-3-(hexoxymethyl)imidazol-3-ium is sourced from PubChem (CID 100948562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).