1-butyl-2,3-dimethylimidazol-3-ium;cyanic acid;isocyanate

C11H18N4O2 — CID 173015373

IUPAC1-butyl-2,3-dimethylimidazol-3-ium;cyanic acid;isocyanate
SMILESCCCCn1cc[n+](C)c1C.N#CO.[N-]=C=O
InChIInChI=1S/C9H17N2.CHNO.CNO/c1-4-5-6-11-8-7-10(3)9(11)2;2*2-1-3/h7-8H,4-6H2,1-3H3;3H;/q+1;;-1
InChIKeyXZTNMARTRKPNTL-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.15
Rot. Bonds3

About 1-butyl-2,3-dimethylimidazol-3-ium;cyanic acid;isocyanate

1-butyl-2,3-dimethylimidazol-3-ium;cyanic acid;isocyanate (PubChem CID 173015373) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-butyl-2,3-dimethylimidazol-3-ium;cyanic acid;isocyanate.

Molecular Properties

Compound Name1-butyl-2,3-dimethylimidazol-3-ium;cyanic acid;isocyanate
PubChem CID173015373
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name1-butyl-2,3-dimethylimidazol-3-ium;cyanic acid;isocyanate
SMILESCCCCn1cc[n+](C)c1C.N#CO.[N-]=C=O
InChIInChI=1S/C9H17N2.CHNO.CNO/c1-4-5-6-11-8-7-10(3)9(11)2;2*2-1-3/h7-8H,4-6H2,1-3H3;3H;/q+1;;-1
InChIKeyXZTNMARTRKPNTL-UHFFFAOYSA-N
XLogP1.15
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-butyl-2,3-dimethylimidazol-3-ium;cyanic acid;isocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride
CID 141338372
iodanium 1-butyl-2,3-dimethylimidazol-3-ium
CID 172822864
octakis(1-butyl-2,3-dimethylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)
CID 173003963
1-butyl-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonic acid
CID 159228243
1-dodecyl-2,3-dimethylimidazol-3-ium bromide
CID 87228975
4-(2,3-dimethylimidazol-3-ium-1-yl)butanenitrile
CID 101343661
1-butyl-2,3-dimethylimidazol-3-ium;1,3-dibutylimidazol-1-ium
CID 162092201
1-butyl-2,3-dimethylimidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 123134715
1-butyl-2,3-dimethylimidazol-3-ium benzoate
CID 87436248
1-hexyl-2,3-dimethylimidazol-3-ium tritetrafluoroborate
CID 173080776
tetrakis(fluoro(dioxido)borane);octakis(1-hexadecyl-2,3-dimethylimidazol-3-ium)
CID 173164834
1-decyl-2,3-dimethylimidazol-3-ium;tetrafluoroborate;hydrobromide
CID 173037633

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,3-dimethylimidazol-3-ium;cyanic acid;isocyanate?
The IUPAC name of 1-butyl-2,3-dimethylimidazol-3-ium;cyanic acid;isocyanate (CID 173015373) is 1-butyl-2,3-dimethylimidazol-3-ium;cyanic acid;isocyanate.
What is the SMILES notation for 1-butyl-2,3-dimethylimidazol-3-ium;cyanic acid;isocyanate?
The canonical SMILES for 1-butyl-2,3-dimethylimidazol-3-ium;cyanic acid;isocyanate is CCCCn1cc[n+](C)c1C.N#CO.[N-]=C=O.
What is the InChIKey of 1-butyl-2,3-dimethylimidazol-3-ium;cyanic acid;isocyanate?
The InChIKey is XZTNMARTRKPNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2.CHNO.CNO/c1-4-5-6-11-8-7-10(3)9(11)2;2*2-1-3/h7-8H,4-6H2,1-3H3;3H;/q+1;;-1.
What are the key properties of 1-butyl-2,3-dimethylimidazol-3-ium;cyanic acid;isocyanate?
1-butyl-2,3-dimethylimidazol-3-ium;cyanic acid;isocyanate has a molecular weight of 238.29 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,3-dimethylimidazol-3-ium;cyanic acid;isocyanate is sourced from PubChem (CID 173015373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).