2,5-bis(3-pentylimidazol-3-ium-1-yl)benzene-1,4-diol

C22H32N4O2+2 — CID 177432986

IUPAC2,5-bis(3-pentylimidazol-3-ium-1-yl)benzene-1,4-diol
SMILESCCCCC[n+]1ccn(-c2cc(O)c(-n3cc[n+](CCCCC)c3)cc2O)c1
InChIInChI=1S/C22H30N4O2/c1-3-5-7-9-23-11-13-25(17-23)19-15-22(28)20(16-21(19)27)26-14-12-24(18-26)10-8-6-4-2/h11-18H,3-10H2,1-2H3/p+2
InChIKeyNDZRPIFSHJSNMB-UHFFFAOYSA-P
MW384.52 g/mol
LogP3.63
Rot. Bonds10

About 2,5-bis(3-pentylimidazol-3-ium-1-yl)benzene-1,4-diol

2,5-bis(3-pentylimidazol-3-ium-1-yl)benzene-1,4-diol (PubChem CID 177432986) has the molecular formula C22H32N4O2+2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 2,5-bis(3-pentylimidazol-3-ium-1-yl)benzene-1,4-diol.

Molecular Properties

Compound Name2,5-bis(3-pentylimidazol-3-ium-1-yl)benzene-1,4-diol
PubChem CID177432986
Molecular FormulaC22H32N4O2+2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name2,5-bis(3-pentylimidazol-3-ium-1-yl)benzene-1,4-diol
SMILESCCCCC[n+]1ccn(-c2cc(O)c(-n3cc[n+](CCCCC)c3)cc2O)c1
InChIInChI=1S/C22H30N4O2/c1-3-5-7-9-23-11-13-25(17-23)19-15-22(28)20(16-21(19)27)26-14-12-24(18-26)10-8-6-4-2/h11-18H,3-10H2,1-2H3/p+2
InChIKeyNDZRPIFSHJSNMB-UHFFFAOYSA-P
XLogP3.63
TPSA58.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-3-(2-methylphenyl)imidazol-1-ium bromide
CID 87306838
1-(2-methoxyphenyl)-3-tetradecylimidazol-3-ium
CID 90373831
1-heptyl-3-(4-methylphenyl)imidazol-1-ium
CID 139253073
1-dodecyl-3-(3-methylphenyl)imidazol-1-ium
CID 139178667
1-butyl-3-(2-methylphenyl)imidazol-1-ium iodide
CID 87307264
1-hexyl-3-(4-methylphenyl)imidazol-1-ium bromide
CID 87306883
1-(4-ethylphenyl)-3-tetradecylimidazol-3-ium bromide
CID 90374052
1-octyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium hexafluorophosphate
CID 86653225
1-(4-chlorophenyl)-3-hexylimidazol-3-ium iodide
CID 89401578
1-propyl-3-(2-undecylphenyl)imidazol-1-ium
CID 87816093
ethyl 4-(3-tetradecylimidazol-3-ium-1-yl)benzoate
CID 139253077
1-ethyl-3-nonadecylimidazol-3-ium
CID 87810884

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(3-pentylimidazol-3-ium-1-yl)benzene-1,4-diol?
The IUPAC name of 2,5-bis(3-pentylimidazol-3-ium-1-yl)benzene-1,4-diol (CID 177432986) is 2,5-bis(3-pentylimidazol-3-ium-1-yl)benzene-1,4-diol.
What is the SMILES notation for 2,5-bis(3-pentylimidazol-3-ium-1-yl)benzene-1,4-diol?
The canonical SMILES for 2,5-bis(3-pentylimidazol-3-ium-1-yl)benzene-1,4-diol is CCCCC[n+]1ccn(-c2cc(O)c(-n3cc[n+](CCCCC)c3)cc2O)c1.
What is the InChIKey of 2,5-bis(3-pentylimidazol-3-ium-1-yl)benzene-1,4-diol?
The InChIKey is NDZRPIFSHJSNMB-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H30N4O2/c1-3-5-7-9-23-11-13-25(17-23)19-15-22(28)20(16-21(19)27)26-14-12-24(18-26)10-8-6-4-2/h11-18H,3-10H2,1-2H3/p+2.
What are the key properties of 2,5-bis(3-pentylimidazol-3-ium-1-yl)benzene-1,4-diol?
2,5-bis(3-pentylimidazol-3-ium-1-yl)benzene-1,4-diol has a molecular weight of 384.52 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(3-pentylimidazol-3-ium-1-yl)benzene-1,4-diol is sourced from PubChem (CID 177432986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).