1-butyl-2-(1-butyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium

C16H28N4+2 — CID 11215194

IUPAC1-butyl-2-(1-butyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium
SMILESCCCCn1cc[n+](C)c1-c1n(CCCC)cc[n+]1C
InChIInChI=1S/C16H28N4/c1-5-7-9-19-13-11-17(3)15(19)16-18(4)12-14-20(16)10-8-6-2/h11-14H,5-10H2,1-4H3/q+2
InChIKeyIXHKVTHWAKAVKN-UHFFFAOYSA-N
MW276.43 g/mol
LogP2.21
Rot. Bonds7

About 1-butyl-2-(1-butyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium

1-butyl-2-(1-butyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium (PubChem CID 11215194) has the molecular formula C16H28N4+2 and a molecular weight of 276.43 g/mol. Its IUPAC name is 1-butyl-2-(1-butyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium.

Molecular Properties

Compound Name1-butyl-2-(1-butyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium
PubChem CID11215194
Molecular FormulaC16H28N4+2
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC Name1-butyl-2-(1-butyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium
SMILESCCCCn1cc[n+](C)c1-c1n(CCCC)cc[n+]1C
InChIInChI=1S/C16H28N4/c1-5-7-9-19-13-11-17(3)15(19)16-18(4)12-14-20(16)10-8-6-2/h11-14H,5-10H2,1-4H3/q+2
InChIKeyIXHKVTHWAKAVKN-UHFFFAOYSA-N
XLogP2.21
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(bis(trifluoromethylsulfonyl)azanide);1-butyl-2-(1-butyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium
CID 11331894
bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride
CID 141338372
iodanium 1-butyl-2,3-dimethylimidazol-3-ium
CID 172822864
(1-butyl-3-methylimidazol-3-ium-2-yl)methanol chloride
CID 121467547
1-methyl-3-pentyl-2-propylimidazol-1-ium
CID 87808273
1-butyl-3-methylimidazol-3-ium-2-carboxylic acid
CID 11954670
octakis(1-butyl-2,3-dimethylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)
CID 173003963
2-(1,3-dimethylimidazol-1-ium-2-yl)-1-ethyl-3-methylimidazol-3-ium
CID 91502560
1-dodecyl-2,3-dimethylimidazol-3-ium bromide
CID 87228975
bis(1-butyl-3-methylimidazol-3-ium-2-yl) carbonate
CID 91051628
1-methyl-3-[4-(3-methyl-2-propylimidazol-3-ium-1-yl)butyl]-2-propylimidazol-1-ium dihydroxide
CID 139401289
1-heptyl-3-methyl-2-octylimidazol-3-ium
CID 87810602

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-(1-butyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium?
The IUPAC name of 1-butyl-2-(1-butyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium (CID 11215194) is 1-butyl-2-(1-butyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium.
What is the SMILES notation for 1-butyl-2-(1-butyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium?
The canonical SMILES for 1-butyl-2-(1-butyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium is CCCCn1cc[n+](C)c1-c1n(CCCC)cc[n+]1C.
What is the InChIKey of 1-butyl-2-(1-butyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium?
The InChIKey is IXHKVTHWAKAVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4/c1-5-7-9-19-13-11-17(3)15(19)16-18(4)12-14-20(16)10-8-6-2/h11-14H,5-10H2,1-4H3/q+2.
What are the key properties of 1-butyl-2-(1-butyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium?
1-butyl-2-(1-butyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium has a molecular weight of 276.43 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-(1-butyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium is sourced from PubChem (CID 11215194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).