cyanoiminomethylideneazanide;1-heptyl-3-methylimidazol-3-ium;1-methyl-3-octylimidazol-1-ium

C27H44N10 — CID 157240334

IUPACcyanoiminomethylideneazanide;1-heptyl-3-methylimidazol-3-ium;1-methyl-3-octylimidazol-1-ium
SMILESCCCCCCCCn1cc[n+](C)c1.CCCCCCCn1cc[n+](C)c1.N#CN=C=[N-].N#CN=C=[N-]
InChIInChI=1S/C12H23N2.C11H21N2.2C2N3/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;1-3-4-5-6-7-8-13-10-9-12(2)11-13;2*3-1-5-2-4/h10-12H,3-9H2,1-2H3;9-11H,3-8H2,1-2H3;;/q2*+1;2*-1
InChIKeyAVDCRUYSWDUBLU-UHFFFAOYSA-N
MW508.72 g/mol
LogP5.38
Rot. Bonds13

About cyanoiminomethylideneazanide;1-heptyl-3-methylimidazol-3-ium;1-methyl-3-octylimidazol-1-ium

cyanoiminomethylideneazanide;1-heptyl-3-methylimidazol-3-ium;1-methyl-3-octylimidazol-1-ium (PubChem CID 157240334) has the molecular formula C27H44N10 and a molecular weight of 508.72 g/mol. Its IUPAC name is cyanoiminomethylideneazanide;1-heptyl-3-methylimidazol-3-ium;1-methyl-3-octylimidazol-1-ium.

Molecular Properties

Compound Namecyanoiminomethylideneazanide;1-heptyl-3-methylimidazol-3-ium;1-methyl-3-octylimidazol-1-ium
PubChem CID157240334
Molecular FormulaC27H44N10
Molecular Weight508.72 g/mol
Exact Mass508.38
IUPAC Namecyanoiminomethylideneazanide;1-heptyl-3-methylimidazol-3-ium;1-methyl-3-octylimidazol-1-ium
SMILESCCCCCCCCn1cc[n+](C)c1.CCCCCCCn1cc[n+](C)c1.N#CN=C=[N-].N#CN=C=[N-]
InChIInChI=1S/C12H23N2.C11H21N2.2C2N3/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;1-3-4-5-6-7-8-13-10-9-12(2)11-13;2*3-1-5-2-4/h10-12H,3-9H2,1-2H3;9-11H,3-8H2,1-2H3;;/q2*+1;2*-1
InChIKeyAVDCRUYSWDUBLU-UHFFFAOYSA-N
XLogP5.38
TPSA134.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.72
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cyanoiminomethylideneazanide;1-decyl-3-methylimidazol-3-ium
CID 140581086
cyanoiminomethylideneazanide;1,3-didodecylimidazol-1-ium
CID 139144501
1-decyl-3-methylimidazol-3-ium thiocyanate
CID 23105183
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
cyanocyanamide;1-dodecyl-3-methylimidazol-3-ium
CID 87338806
octakis(1-decyl-3-methylimidazol-3-ium);tetrakis(dioxidoboranylformonitrile)
CID 173015539
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123

Frequently Asked Questions

What is the IUPAC name of cyanoiminomethylideneazanide;1-heptyl-3-methylimidazol-3-ium;1-methyl-3-octylimidazol-1-ium?
The IUPAC name of cyanoiminomethylideneazanide;1-heptyl-3-methylimidazol-3-ium;1-methyl-3-octylimidazol-1-ium (CID 157240334) is cyanoiminomethylideneazanide;1-heptyl-3-methylimidazol-3-ium;1-methyl-3-octylimidazol-1-ium.
What is the SMILES notation for cyanoiminomethylideneazanide;1-heptyl-3-methylimidazol-3-ium;1-methyl-3-octylimidazol-1-ium?
The canonical SMILES for cyanoiminomethylideneazanide;1-heptyl-3-methylimidazol-3-ium;1-methyl-3-octylimidazol-1-ium is CCCCCCCCn1cc[n+](C)c1.CCCCCCCn1cc[n+](C)c1.N#CN=C=[N-].N#CN=C=[N-].
What is the InChIKey of cyanoiminomethylideneazanide;1-heptyl-3-methylimidazol-3-ium;1-methyl-3-octylimidazol-1-ium?
The InChIKey is AVDCRUYSWDUBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N2.C11H21N2.2C2N3/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;1-3-4-5-6-7-8-13-10-9-12(2)11-13;2*3-1-5-2-4/h10-12H,3-9H2,1-2H3;9-11H,3-8H2,1-2H3;;/q2*+1;2*-1.
What are the key properties of cyanoiminomethylideneazanide;1-heptyl-3-methylimidazol-3-ium;1-methyl-3-octylimidazol-1-ium?
cyanoiminomethylideneazanide;1-heptyl-3-methylimidazol-3-ium;1-methyl-3-octylimidazol-1-ium has a molecular weight of 508.72 g/mol, XLogP of 5.38, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyanoiminomethylideneazanide;1-heptyl-3-methylimidazol-3-ium;1-methyl-3-octylimidazol-1-ium is sourced from PubChem (CID 157240334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).