1,3-bis(3-pentoxypropyl)imidazol-1-ium

C19H37N2O2+ — CID 170168188

IUPAC1,3-bis(3-pentoxypropyl)imidazol-1-ium
SMILESCCCCCOCCCn1cc[n+](CCCOCCCCC)c1
InChIInChI=1S/C19H37N2O2/c1-3-5-7-15-22-17-9-11-20-13-14-21(19-20)12-10-18-23-16-8-6-4-2/h13-14,19H,3-12,15-18H2,1-2H3/q+1
InChIKeyGHJQJUOMCQIBQY-UHFFFAOYSA-N
MW325.52 g/mol
LogP3.97
Rot. Bonds16

About 1,3-bis(3-pentoxypropyl)imidazol-1-ium

1,3-bis(3-pentoxypropyl)imidazol-1-ium (PubChem CID 170168188) has the molecular formula C19H37N2O2+ and a molecular weight of 325.52 g/mol. Its IUPAC name is 1,3-bis(3-pentoxypropyl)imidazol-1-ium.

Molecular Properties

Compound Name1,3-bis(3-pentoxypropyl)imidazol-1-ium
PubChem CID170168188
Molecular FormulaC19H37N2O2+
Molecular Weight325.52 g/mol
Exact Mass325.28
IUPAC Name1,3-bis(3-pentoxypropyl)imidazol-1-ium
SMILESCCCCCOCCCn1cc[n+](CCCOCCCCC)c1
InChIInChI=1S/C19H37N2O2/c1-3-5-7-15-22-17-9-11-20-13-14-21(19-20)12-10-18-23-16-8-6-4-2/h13-14,19H,3-12,15-18H2,1-2H3/q+1
InChIKeyGHJQJUOMCQIBQY-UHFFFAOYSA-N
XLogP3.97
TPSA27.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.52
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-butoxypropyl)imidazol-1-ium hydroxide
CID 169209876
1-dodecyl-3-[2-[2-(3-dodecylimidazol-3-ium-1-yl)ethoxy]ethyl]imidazol-1-ium
CID 102407090
1-butyl-3-[2-[2-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethyl]imidazol-1-ium
CID 91820734
1-decyl-3-(hexoxymethyl)imidazol-3-ium
CID 100948562
1-decyl-3-(nonoxymethyl)imidazol-3-ium
CID 101138570
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-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-butyl-3-nonadecylimidazol-3-ium
CID 87809769
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-pentoxypropyl)imidazol-1-ium?
The IUPAC name of 1,3-bis(3-pentoxypropyl)imidazol-1-ium (CID 170168188) is 1,3-bis(3-pentoxypropyl)imidazol-1-ium.
What is the SMILES notation for 1,3-bis(3-pentoxypropyl)imidazol-1-ium?
The canonical SMILES for 1,3-bis(3-pentoxypropyl)imidazol-1-ium is CCCCCOCCCn1cc[n+](CCCOCCCCC)c1.
What is the InChIKey of 1,3-bis(3-pentoxypropyl)imidazol-1-ium?
The InChIKey is GHJQJUOMCQIBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N2O2/c1-3-5-7-15-22-17-9-11-20-13-14-21(19-20)12-10-18-23-16-8-6-4-2/h13-14,19H,3-12,15-18H2,1-2H3/q+1.
What are the key properties of 1,3-bis(3-pentoxypropyl)imidazol-1-ium?
1,3-bis(3-pentoxypropyl)imidazol-1-ium has a molecular weight of 325.52 g/mol, XLogP of 3.97, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-pentoxypropyl)imidazol-1-ium is sourced from PubChem (CID 170168188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).