1-[3-[8-[3-(1-hydroxyundecyl)imidazol-1-ium-1-yl]octyl]imidazol-3-ium-1-yl]undecan-1-ol

C36H68N4O2+2 — CID 87773361

IUPAC1-[3-[8-[3-(1-hydroxyundecyl)imidazol-1-ium-1-yl]octyl]imidazol-3-ium-1-yl]undecan-1-ol
SMILESCCCCCCCCCCC(O)n1cc[n+](CCCCCCCC[n+]2ccn(C(O)CCCCCCCCCC)c2)c1
InChIInChI=1S/C36H68N4O2/c1-3-5-7-9-11-13-17-21-25-35(41)39-31-29-37(33-39)27-23-19-15-16-20-24-28-38-30-32-40(34-38)36(42)26-22-18-14-12-10-8-6-4-2/h29-36,41-42H,3-28H2,1-2H3/q+2
InChIKeyBTLAIKCMSMUHSX-UHFFFAOYSA-N
MW588.97 g/mol
LogP8.95
Rot. Bonds29

About 1-[3-[8-[3-(1-hydroxyundecyl)imidazol-1-ium-1-yl]octyl]imidazol-3-ium-1-yl]undecan-1-ol

1-[3-[8-[3-(1-hydroxyundecyl)imidazol-1-ium-1-yl]octyl]imidazol-3-ium-1-yl]undecan-1-ol (PubChem CID 87773361) has the molecular formula C36H68N4O2+2 and a molecular weight of 588.97 g/mol. Its IUPAC name is 1-[3-[8-[3-(1-hydroxyundecyl)imidazol-1-ium-1-yl]octyl]imidazol-3-ium-1-yl]undecan-1-ol.

Molecular Properties

Compound Name1-[3-[8-[3-(1-hydroxyundecyl)imidazol-1-ium-1-yl]octyl]imidazol-3-ium-1-yl]undecan-1-ol
PubChem CID87773361
Molecular FormulaC36H68N4O2+2
Molecular Weight588.97 g/mol
Exact Mass588.53
IUPAC Name1-[3-[8-[3-(1-hydroxyundecyl)imidazol-1-ium-1-yl]octyl]imidazol-3-ium-1-yl]undecan-1-ol
SMILESCCCCCCCCCCC(O)n1cc[n+](CCCCCCCC[n+]2ccn(C(O)CCCCCCCCCC)c2)c1
InChIInChI=1S/C36H68N4O2/c1-3-5-7-9-11-13-17-21-25-35(41)39-31-29-37(33-39)27-23-19-15-16-20-24-28-38-30-32-40(34-38)36(42)26-22-18-14-12-10-8-6-4-2/h29-36,41-42H,3-28H2,1-2H3/q+2
InChIKeyBTLAIKCMSMUHSX-UHFFFAOYSA-N
XLogP8.95
TPSA58.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.97
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[3-[8-[3-(1-hydroxyundecyl)imidazol-1-ium-1-yl]octyl]imidazol-3-ium-1-yl]undecan-1-ol with MolForge

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Related Compounds

1-dodecyl-3-heptan-2-ylimidazol-1-ium
CID 91113375
1-decan-2-yl-3-octylimidazol-3-ium
CID 87816105
1-nonan-2-yl-3-tetradecylimidazol-3-ium
CID 87817060
1-butyl-3-tetradecan-2-ylimidazol-1-ium
CID 90707933
1-hexan-2-yl-3-icosylimidazol-3-ium
CID 90844148
1-(3-decylimidazol-3-ium-1-yl)ethanol acetate
CID 165178007
1-butyl-3-(16-tetradecyltriacontan-11-yl)imidazol-1-ium
CID 162497193
1-[(3S)-2-methylheptadecan-3-yl]-3-propylimidazol-3-ium
CID 87816099
2-[3-(20-tetradecyloctatriacontan-15-yl)imidazol-1-ium-1-yl]ethanol
CID 175770785
1-(13-methyltetradecyl)-3-propan-2-ylimidazol-1-ium
CID 87807453
1-ethyl-3-octan-2-ylimidazol-1-ium
CID 175596786
1-(17-methyloctadecyl)-3-tridecylimidazol-3-ium
CID 87805306

Frequently Asked Questions

What is the IUPAC name of 1-[3-[8-[3-(1-hydroxyundecyl)imidazol-1-ium-1-yl]octyl]imidazol-3-ium-1-yl]undecan-1-ol?
The IUPAC name of 1-[3-[8-[3-(1-hydroxyundecyl)imidazol-1-ium-1-yl]octyl]imidazol-3-ium-1-yl]undecan-1-ol (CID 87773361) is 1-[3-[8-[3-(1-hydroxyundecyl)imidazol-1-ium-1-yl]octyl]imidazol-3-ium-1-yl]undecan-1-ol.
What is the SMILES notation for 1-[3-[8-[3-(1-hydroxyundecyl)imidazol-1-ium-1-yl]octyl]imidazol-3-ium-1-yl]undecan-1-ol?
The canonical SMILES for 1-[3-[8-[3-(1-hydroxyundecyl)imidazol-1-ium-1-yl]octyl]imidazol-3-ium-1-yl]undecan-1-ol is CCCCCCCCCCC(O)n1cc[n+](CCCCCCCC[n+]2ccn(C(O)CCCCCCCCCC)c2)c1.
What is the InChIKey of 1-[3-[8-[3-(1-hydroxyundecyl)imidazol-1-ium-1-yl]octyl]imidazol-3-ium-1-yl]undecan-1-ol?
The InChIKey is BTLAIKCMSMUHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H68N4O2/c1-3-5-7-9-11-13-17-21-25-35(41)39-31-29-37(33-39)27-23-19-15-16-20-24-28-38-30-32-40(34-38)36(42)26-22-18-14-12-10-8-6-4-2/h29-36,41-42H,3-28H2,1-2H3/q+2.
What are the key properties of 1-[3-[8-[3-(1-hydroxyundecyl)imidazol-1-ium-1-yl]octyl]imidazol-3-ium-1-yl]undecan-1-ol?
1-[3-[8-[3-(1-hydroxyundecyl)imidazol-1-ium-1-yl]octyl]imidazol-3-ium-1-yl]undecan-1-ol has a molecular weight of 588.97 g/mol, XLogP of 8.95, 29 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[8-[3-(1-hydroxyundecyl)imidazol-1-ium-1-yl]octyl]imidazol-3-ium-1-yl]undecan-1-ol is sourced from PubChem (CID 87773361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).