1,3-bis(3-butoxypropyl)imidazol-1-ium hydroxide

C17H34N2O3 — CID 169209876

IUPAC1,3-bis(3-butoxypropyl)imidazol-1-ium hydroxide
SMILESCCCCOCCCn1cc[n+](CCCOCCCC)c1.[OH-]
InChIInChI=1S/C17H33N2O2.H2O/c1-3-5-13-20-15-7-9-18-11-12-19(17-18)10-8-16-21-14-6-4-2;/h11-12,17H,3-10,13-16H2,1-2H3;1H2/q+1;/p-1
InChIKeyUKDZWLFOJFHFQV-UHFFFAOYSA-M
MW314.47 g/mol
LogP3.01
Rot. Bonds14

About 1,3-bis(3-butoxypropyl)imidazol-1-ium hydroxide

1,3-bis(3-butoxypropyl)imidazol-1-ium hydroxide (PubChem CID 169209876) has the molecular formula C17H34N2O3 and a molecular weight of 314.47 g/mol. Its IUPAC name is 1,3-bis(3-butoxypropyl)imidazol-1-ium hydroxide.

Molecular Properties

Compound Name1,3-bis(3-butoxypropyl)imidazol-1-ium hydroxide
PubChem CID169209876
Molecular FormulaC17H34N2O3
Molecular Weight314.47 g/mol
Exact Mass314.26
IUPAC Name1,3-bis(3-butoxypropyl)imidazol-1-ium hydroxide
SMILESCCCCOCCCn1cc[n+](CCCOCCCC)c1.[OH-]
InChIInChI=1S/C17H33N2O2.H2O/c1-3-5-13-20-15-7-9-18-11-12-19(17-18)10-8-16-21-14-6-4-2;/h11-12,17H,3-10,13-16H2,1-2H3;1H2/q+1;/p-1
InChIKeyUKDZWLFOJFHFQV-UHFFFAOYSA-M
XLogP3.01
TPSA57.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.01
H-Bond Donors ≤ 50
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'}

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Related Compounds

1,3-bis(3-pentoxypropyl)imidazol-1-ium
CID 170168188
1-butyl-3-[2-[2-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethyl]imidazol-1-ium
CID 91820734
1-dodecyl-3-[2-[2-(3-dodecylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium
CID 102407090
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-butyl-3-nonadecylimidazol-3-ium
CID 87809769
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
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
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1-butyl-3-octylimidazol-3-ium bromide
CID 138617343

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-butoxypropyl)imidazol-1-ium hydroxide?
The IUPAC name of 1,3-bis(3-butoxypropyl)imidazol-1-ium hydroxide (CID 169209876) is 1,3-bis(3-butoxypropyl)imidazol-1-ium hydroxide.
What is the SMILES notation for 1,3-bis(3-butoxypropyl)imidazol-1-ium hydroxide?
The canonical SMILES for 1,3-bis(3-butoxypropyl)imidazol-1-ium hydroxide is CCCCOCCCn1cc[n+](CCCOCCCC)c1.[OH-].
What is the InChIKey of 1,3-bis(3-butoxypropyl)imidazol-1-ium hydroxide?
The InChIKey is UKDZWLFOJFHFQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H33N2O2.H2O/c1-3-5-13-20-15-7-9-18-11-12-19(17-18)10-8-16-21-14-6-4-2;/h11-12,17H,3-10,13-16H2,1-2H3;1H2/q+1;/p-1.
What are the key properties of 1,3-bis(3-butoxypropyl)imidazol-1-ium hydroxide?
1,3-bis(3-butoxypropyl)imidazol-1-ium hydroxide has a molecular weight of 314.47 g/mol, XLogP of 3.01, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-butoxypropyl)imidazol-1-ium hydroxide is sourced from PubChem (CID 169209876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).