1-butyl-3-ethylimidazol-1-ium;1-ethyl-2,3-dimethylimidazol-3-ium;diisothiocyanate

C18H30N6S2 — CID 159228828

IUPAC1-butyl-3-ethylimidazol-1-ium;1-ethyl-2,3-dimethylimidazol-3-ium;diisothiocyanate
SMILESCCCC[n+]1ccn(CC)c1.CCn1cc[n+](C)c1C.[N-]=C=S.[N-]=C=S
InChIInChI=1S/C9H17N2.C7H13N2.2CNS/c1-3-5-6-11-8-7-10(4-2)9-11;1-4-9-6-5-8(3)7(9)2;2*2-1-3/h7-9H,3-6H2,1-2H3;5-6H,4H2,1-3H3;;/q2*+1;2*-1
InChIKeySWKKFKPKDSAFAQ-UHFFFAOYSA-N
MW394.61 g/mol
LogP3.55
Rot. Bonds5

About 1-butyl-3-ethylimidazol-1-ium;1-ethyl-2,3-dimethylimidazol-3-ium;diisothiocyanate

1-butyl-3-ethylimidazol-1-ium;1-ethyl-2,3-dimethylimidazol-3-ium;diisothiocyanate (PubChem CID 159228828) has the molecular formula C18H30N6S2 and a molecular weight of 394.61 g/mol. Its IUPAC name is 1-butyl-3-ethylimidazol-1-ium;1-ethyl-2,3-dimethylimidazol-3-ium;diisothiocyanate.

Molecular Properties

Compound Name1-butyl-3-ethylimidazol-1-ium;1-ethyl-2,3-dimethylimidazol-3-ium;diisothiocyanate
PubChem CID159228828
Molecular FormulaC18H30N6S2
Molecular Weight394.61 g/mol
Exact Mass394.20
IUPAC Name1-butyl-3-ethylimidazol-1-ium;1-ethyl-2,3-dimethylimidazol-3-ium;diisothiocyanate
SMILESCCCC[n+]1ccn(CC)c1.CCn1cc[n+](C)c1C.[N-]=C=S.[N-]=C=S
InChIInChI=1S/C9H17N2.C7H13N2.2CNS/c1-3-5-6-11-8-7-10(4-2)9-11;1-4-9-6-5-8(3)7(9)2;2*2-1-3/h7-9H,3-6H2,1-2H3;5-6H,4H2,1-3H3;;/q2*+1;2*-1
InChIKeySWKKFKPKDSAFAQ-UHFFFAOYSA-N
XLogP3.55
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.61
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethylimidazol-1-ium;1-ethyl-2,3-dimethylimidazol-3-ium;diisothiocyanate?
The IUPAC name of 1-butyl-3-ethylimidazol-1-ium;1-ethyl-2,3-dimethylimidazol-3-ium;diisothiocyanate (CID 159228828) is 1-butyl-3-ethylimidazol-1-ium;1-ethyl-2,3-dimethylimidazol-3-ium;diisothiocyanate.
What is the SMILES notation for 1-butyl-3-ethylimidazol-1-ium;1-ethyl-2,3-dimethylimidazol-3-ium;diisothiocyanate?
The canonical SMILES for 1-butyl-3-ethylimidazol-1-ium;1-ethyl-2,3-dimethylimidazol-3-ium;diisothiocyanate is CCCC[n+]1ccn(CC)c1.CCn1cc[n+](C)c1C.[N-]=C=S.[N-]=C=S.
What is the InChIKey of 1-butyl-3-ethylimidazol-1-ium;1-ethyl-2,3-dimethylimidazol-3-ium;diisothiocyanate?
The InChIKey is SWKKFKPKDSAFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2.C7H13N2.2CNS/c1-3-5-6-11-8-7-10(4-2)9-11;1-4-9-6-5-8(3)7(9)2;2*2-1-3/h7-9H,3-6H2,1-2H3;5-6H,4H2,1-3H3;;/q2*+1;2*-1.
What are the key properties of 1-butyl-3-ethylimidazol-1-ium;1-ethyl-2,3-dimethylimidazol-3-ium;diisothiocyanate?
1-butyl-3-ethylimidazol-1-ium;1-ethyl-2,3-dimethylimidazol-3-ium;diisothiocyanate has a molecular weight of 394.61 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethylimidazol-1-ium;1-ethyl-2,3-dimethylimidazol-3-ium;diisothiocyanate is sourced from PubChem (CID 159228828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).