bis(1-decyl-2-methyl-1H-imidazol-1-ium) dichloride

C28H54Cl2N4 — CID 67699621

IUPACbis(1-decyl-2-methyl-1H-imidazol-1-ium) dichloride
SMILESCCCCCCCCCC[NH+]1C=CN=C1C.CCCCCCCCCC[NH+]1C=CN=C1C.[Cl-].[Cl-]
InChIInChI=1S/2C14H26N2.2ClH/c2*1-3-4-5-6-7-8-9-10-12-16-13-11-15-14(16)2;;/h2*11,13H,3-10,12H2,1-2H3;2*1H
InChIKeySMERMXRSVPPALK-UHFFFAOYSA-N
MW517.67 g/mol
LogP-0.16
Rot. Bonds18

About bis(1-decyl-2-methyl-1H-imidazol-1-ium) dichloride

bis(1-decyl-2-methyl-1H-imidazol-1-ium) dichloride (PubChem CID 67699621) has the molecular formula C28H54Cl2N4 and a molecular weight of 517.67 g/mol. Its IUPAC name is bis(1-decyl-2-methyl-1H-imidazol-1-ium) dichloride.

Molecular Properties

Compound Namebis(1-decyl-2-methyl-1H-imidazol-1-ium) dichloride
PubChem CID67699621
Molecular FormulaC28H54Cl2N4
Molecular Weight517.67 g/mol
Exact Mass516.37
IUPAC Namebis(1-decyl-2-methyl-1H-imidazol-1-ium) dichloride
SMILESCCCCCCCCCC[NH+]1C=CN=C1C.CCCCCCCCCC[NH+]1C=CN=C1C.[Cl-].[Cl-]
InChIInChI=1S/2C14H26N2.2ClH/c2*1-3-4-5-6-7-8-9-10-12-16-13-11-15-14(16)2;;/h2*11,13H,3-10,12H2,1-2H3;2*1H
InChIKeySMERMXRSVPPALK-UHFFFAOYSA-N
XLogP-0.16
TPSA33.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-octyl-1H-imidazol-1-ium chloride
CID 66602370
1-methyl-2-tetradecyl-1H-imidazol-1-ium chloride
CID 68115153
2-methyl-1-tetradecyl-1H-imidazol-1-ium chloride
CID 68449352
bis(1-decyl-2-methyl-1H-imidazol-1-ium) dibromide
CID 70269111
1-decyl-2-dodecyl-1H-imidazol-1-ium bromide
CID 70456762
1-dodecyl-2-methyl-1H-imidazol-1-ium bromide
CID 70605813
1-hexyl-2-methyl-1H-imidazol-1-ium chloride
CID 89895572
1,1-Didecyl-2-methylimidazol-1-ium chloride
CID 118293435
1-Dodecyl-1,2-dimethylimidazol-1-ium chloride
CID 139611096
bis(1-decyl-2-ethyl-1H-imidazol-1-ium) dibromide
CID 140380157
1-dodecyl-2-ethyl-1H-imidazol-1-ium chloride
CID 140597925
1-ethyl-2-octyl-1H-imidazol-1-ium iodide
CID 140656950

Frequently Asked Questions

What is the IUPAC name of bis(1-decyl-2-methyl-1H-imidazol-1-ium) dichloride?
The IUPAC name of bis(1-decyl-2-methyl-1H-imidazol-1-ium) dichloride (CID 67699621) is bis(1-decyl-2-methyl-1H-imidazol-1-ium) dichloride.
What is the SMILES notation for bis(1-decyl-2-methyl-1H-imidazol-1-ium) dichloride?
The canonical SMILES for bis(1-decyl-2-methyl-1H-imidazol-1-ium) dichloride is CCCCCCCCCC[NH+]1C=CN=C1C.CCCCCCCCCC[NH+]1C=CN=C1C.[Cl-].[Cl-].
What is the InChIKey of bis(1-decyl-2-methyl-1H-imidazol-1-ium) dichloride?
The InChIKey is SMERMXRSVPPALK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H26N2.2ClH/c2*1-3-4-5-6-7-8-9-10-12-16-13-11-15-14(16)2;;/h2*11,13H,3-10,12H2,1-2H3;2*1H.
What are the key properties of bis(1-decyl-2-methyl-1H-imidazol-1-ium) dichloride?
bis(1-decyl-2-methyl-1H-imidazol-1-ium) dichloride has a molecular weight of 517.67 g/mol, XLogP of -0.16, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-decyl-2-methyl-1H-imidazol-1-ium) dichloride is sourced from PubChem (CID 67699621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).