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

C17H28N4O3+2 — CID 91051628

IUPACbis(1-butyl-3-methylimidazol-3-ium-2-yl) carbonate
SMILESCCCCn1cc[n+](C)c1OC(=O)Oc1n(CCCC)cc[n+]1C
InChIInChI=1S/C17H28N4O3/c1-5-7-9-20-13-11-18(3)15(20)23-17(22)24-16-19(4)12-14-21(16)10-8-6-2/h11-14H,5-10H2,1-4H3/q+2
InChIKeyGZGRXKXNCFWJJS-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.12
Rot. Bonds8

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

bis(1-butyl-3-methylimidazol-3-ium-2-yl) carbonate (PubChem CID 91051628) has the molecular formula C17H28N4O3+2 and a molecular weight of 336.44 g/mol. Its IUPAC name is bis(1-butyl-3-methylimidazol-3-ium-2-yl) carbonate.

Molecular Properties

Compound Namebis(1-butyl-3-methylimidazol-3-ium-2-yl) carbonate
PubChem CID91051628
Molecular FormulaC17H28N4O3+2
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Namebis(1-butyl-3-methylimidazol-3-ium-2-yl) carbonate
SMILESCCCCn1cc[n+](C)c1OC(=O)Oc1n(CCCC)cc[n+]1C
InChIInChI=1S/C17H28N4O3/c1-5-7-9-20-13-11-18(3)15(20)23-17(22)24-16-19(4)12-14-21(16)10-8-6-2/h11-14H,5-10H2,1-4H3/q+2
InChIKeyGZGRXKXNCFWJJS-UHFFFAOYSA-N
XLogP2.12
TPSA53.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-butyl-3-methylimidazol-3-ium-2-yl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 90882736
(1-butyl-3-methylimidazol-3-ium-2-yl) 2-hydroxy-2-phenylacetate
CID 91585387
(1-butyl-3-methylimidazol-3-ium-2-yl) methanesulfonate
CID 57483572
1-butyl-3-methylimidazol-3-ium-2-carboxylic acid
CID 11954670
1-butyl-2-(1-butyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium
CID 11215194
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-octadecylimidazol-1-ium-2-carboxylate
CID 152705349
1-methyl-3-pentyl-2-propylimidazol-1-ium
CID 87808273
(1-hexadecyl-3-methylimidazol-3-ium-2-yl) 1,1,2,2-tetrafluoroethanesulfonate
CID 90966357
1-dodecyl-2,3-dimethylimidazol-3-ium bromide
CID 87228975

Frequently Asked Questions

What is the IUPAC name of bis(1-butyl-3-methylimidazol-3-ium-2-yl) carbonate?
The IUPAC name of bis(1-butyl-3-methylimidazol-3-ium-2-yl) carbonate (CID 91051628) is bis(1-butyl-3-methylimidazol-3-ium-2-yl) carbonate.
What is the SMILES notation for bis(1-butyl-3-methylimidazol-3-ium-2-yl) carbonate?
The canonical SMILES for bis(1-butyl-3-methylimidazol-3-ium-2-yl) carbonate is CCCCn1cc[n+](C)c1OC(=O)Oc1n(CCCC)cc[n+]1C.
What is the InChIKey of bis(1-butyl-3-methylimidazol-3-ium-2-yl) carbonate?
The InChIKey is GZGRXKXNCFWJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-5-7-9-20-13-11-18(3)15(20)23-17(22)24-16-19(4)12-14-21(16)10-8-6-2/h11-14H,5-10H2,1-4H3/q+2.
What are the key properties of bis(1-butyl-3-methylimidazol-3-ium-2-yl) carbonate?
bis(1-butyl-3-methylimidazol-3-ium-2-yl) carbonate has a molecular weight of 336.44 g/mol, XLogP of 2.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-butyl-3-methylimidazol-3-ium-2-yl) carbonate is sourced from PubChem (CID 91051628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).