1-propyl-3-[4-(3-propylimidazol-3-ium-1-yl)butyl]imidazol-1-ium

C16H28N4+2 — CID 118040993

IUPAC1-propyl-3-[4-(3-propylimidazol-3-ium-1-yl)butyl]imidazol-1-ium
SMILESCCC[n+]1ccn(CCCCn2cc[n+](CCC)c2)c1
InChIInChI=1S/C16H28N4/c1-3-7-17-11-13-19(15-17)9-5-6-10-20-14-12-18(16-20)8-4-2/h11-16H,3-10H2,1-2H3/q+2
InChIKeyAFUILJXEVOBKPR-UHFFFAOYSA-N
MW276.43 g/mol
LogP2.16
Rot. Bonds9

About 1-propyl-3-[4-(3-propylimidazol-3-ium-1-yl)butyl]imidazol-1-ium

1-propyl-3-[4-(3-propylimidazol-3-ium-1-yl)butyl]imidazol-1-ium (PubChem CID 118040993) has the molecular formula C16H28N4+2 and a molecular weight of 276.43 g/mol. Its IUPAC name is 1-propyl-3-[4-(3-propylimidazol-3-ium-1-yl)butyl]imidazol-1-ium.

Molecular Properties

Compound Name1-propyl-3-[4-(3-propylimidazol-3-ium-1-yl)butyl]imidazol-1-ium
PubChem CID118040993
Molecular FormulaC16H28N4+2
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC Name1-propyl-3-[4-(3-propylimidazol-3-ium-1-yl)butyl]imidazol-1-ium
SMILESCCC[n+]1ccn(CCCCn2cc[n+](CCC)c2)c1
InChIInChI=1S/C16H28N4/c1-3-7-17-11-13-19(15-17)9-5-6-10-20-14-12-18(16-20)8-4-2/h11-16H,3-10H2,1-2H3/q+2
InChIKeyAFUILJXEVOBKPR-UHFFFAOYSA-N
XLogP2.16
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 52.16
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-propyl-3-undecylimidazol-1-ium
CID 87807956
1-butyl-3-propylimidazol-3-ium bromide
CID 16720567
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-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-(4,4-difluorobutyl)-3-propylimidazol-3-ium
CID 171054367
1,3-dihexylimidazol-1-ium bromide
CID 13045373
1,3-dioctylimidazol-1-ium bromide
CID 141246153

Frequently Asked Questions

What is the IUPAC name of 1-propyl-3-[4-(3-propylimidazol-3-ium-1-yl)butyl]imidazol-1-ium?
The IUPAC name of 1-propyl-3-[4-(3-propylimidazol-3-ium-1-yl)butyl]imidazol-1-ium (CID 118040993) is 1-propyl-3-[4-(3-propylimidazol-3-ium-1-yl)butyl]imidazol-1-ium.
What is the SMILES notation for 1-propyl-3-[4-(3-propylimidazol-3-ium-1-yl)butyl]imidazol-1-ium?
The canonical SMILES for 1-propyl-3-[4-(3-propylimidazol-3-ium-1-yl)butyl]imidazol-1-ium is CCC[n+]1ccn(CCCCn2cc[n+](CCC)c2)c1.
What is the InChIKey of 1-propyl-3-[4-(3-propylimidazol-3-ium-1-yl)butyl]imidazol-1-ium?
The InChIKey is AFUILJXEVOBKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4/c1-3-7-17-11-13-19(15-17)9-5-6-10-20-14-12-18(16-20)8-4-2/h11-16H,3-10H2,1-2H3/q+2.
What are the key properties of 1-propyl-3-[4-(3-propylimidazol-3-ium-1-yl)butyl]imidazol-1-ium?
1-propyl-3-[4-(3-propylimidazol-3-ium-1-yl)butyl]imidazol-1-ium has a molecular weight of 276.43 g/mol, XLogP of 2.16, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-[4-(3-propylimidazol-3-ium-1-yl)butyl]imidazol-1-ium is sourced from PubChem (CID 118040993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).