1-tert-butyl-3-[(3-tert-butyl-4,5-dimethyl-2H-imidazol-1-ium-2-id-1-yl)methyl]-4,5-dimethyl-2H-imidazol-1-ium-2-ide

C19H32N4 — CID 139042431

IUPAC1-tert-butyl-3-[(3-tert-butyl-4,5-dimethyl-2H-imidazol-1-ium-2-id-1-yl)methyl]-4,5-dimethyl-2H-imidazol-1-ium-2-ide
SMILESCc1c(C)[n+](C(C)(C)C)[c-]n1C[n+]1[c-]n(C(C)(C)C)c(C)c1C
InChIInChI=1S/C19H32N4/c1-14-16(3)22(18(5,6)7)12-20(14)11-21-13-23(19(8,9)10)17(4)15(21)2/h11H2,1-10H3
InChIKeyHEHMPHSJMBLRIN-UHFFFAOYSA-N
MW316.49 g/mol
LogP2.71
Rot. Bonds2

About 1-tert-butyl-3-[(3-tert-butyl-4,5-dimethyl-2H-imidazol-1-ium-2-id-1-yl)methyl]-4,5-dimethyl-2H-imidazol-1-ium-2-ide

1-tert-butyl-3-[(3-tert-butyl-4,5-dimethyl-2H-imidazol-1-ium-2-id-1-yl)methyl]-4,5-dimethyl-2H-imidazol-1-ium-2-ide (PubChem CID 139042431) has the molecular formula C19H32N4 and a molecular weight of 316.49 g/mol. Its IUPAC name is 1-tert-butyl-3-[(3-tert-butyl-4,5-dimethyl-2H-imidazol-1-ium-2-id-1-yl)methyl]-4,5-dimethyl-2H-imidazol-1-ium-2-ide.

Molecular Properties

Compound Name1-tert-butyl-3-[(3-tert-butyl-4,5-dimethyl-2H-imidazol-1-ium-2-id-1-yl)methyl]-4,5-dimethyl-2H-imidazol-1-ium-2-ide
PubChem CID139042431
Molecular FormulaC19H32N4
Molecular Weight316.49 g/mol
Exact Mass316.26
IUPAC Name1-tert-butyl-3-[(3-tert-butyl-4,5-dimethyl-2H-imidazol-1-ium-2-id-1-yl)methyl]-4,5-dimethyl-2H-imidazol-1-ium-2-ide
SMILESCc1c(C)[n+](C(C)(C)C)[c-]n1C[n+]1[c-]n(C(C)(C)C)c(C)c1C
InChIInChI=1S/C19H32N4/c1-14-16(3)22(18(5,6)7)12-20(14)11-21-13-23(19(8,9)10)17(4)15(21)2/h11H2,1-10H3
InChIKeyHEHMPHSJMBLRIN-UHFFFAOYSA-N
XLogP2.71
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-ditert-butyl-4,5-dimethyl-2H-imidazol-1-ium-2-ide
CID 139166270
N-tert-butyl-1,3-bis(2,2-dimethylpropyl)-4,5-dimethylimidazol-2-imine
CID 101567112
N-tert-butyl-4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-imine
CID 101567116
N-[2-[[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]amino]ethyl]-4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-imine
CID 101842924
1,3,4,5-tetramethyl-N-[2-[(1,3,4,5-tetramethylimidazol-2-ylidene)amino]ethyl]imidazol-2-imine
CID 102168456
Bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]azanium
CID 102295424
Bis[1,3-bis(2,2-dimethylpropyl)-4,5-dimethylimidazol-2-ylidene]azanium
CID 102295426
1,3-Bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]guanidine
CID 122232053
1,3-Bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]-2-propan-2-ylguanidine
CID 122232055
1,3-Bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]-2-(2,2-dimethylpropyl)guanidine
CID 122232057
1,3-Bis[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]-2-methylguanidine
CID 122232058

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(3-tert-butyl-4,5-dimethyl-2H-imidazol-1-ium-2-id-1-yl)methyl]-4,5-dimethyl-2H-imidazol-1-ium-2-ide?
The IUPAC name of 1-tert-butyl-3-[(3-tert-butyl-4,5-dimethyl-2H-imidazol-1-ium-2-id-1-yl)methyl]-4,5-dimethyl-2H-imidazol-1-ium-2-ide (CID 139042431) is 1-tert-butyl-3-[(3-tert-butyl-4,5-dimethyl-2H-imidazol-1-ium-2-id-1-yl)methyl]-4,5-dimethyl-2H-imidazol-1-ium-2-ide.
What is the SMILES notation for 1-tert-butyl-3-[(3-tert-butyl-4,5-dimethyl-2H-imidazol-1-ium-2-id-1-yl)methyl]-4,5-dimethyl-2H-imidazol-1-ium-2-ide?
The canonical SMILES for 1-tert-butyl-3-[(3-tert-butyl-4,5-dimethyl-2H-imidazol-1-ium-2-id-1-yl)methyl]-4,5-dimethyl-2H-imidazol-1-ium-2-ide is Cc1c(C)[n+](C(C)(C)C)[c-]n1C[n+]1[c-]n(C(C)(C)C)c(C)c1C.
What is the InChIKey of 1-tert-butyl-3-[(3-tert-butyl-4,5-dimethyl-2H-imidazol-1-ium-2-id-1-yl)methyl]-4,5-dimethyl-2H-imidazol-1-ium-2-ide?
The InChIKey is HEHMPHSJMBLRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4/c1-14-16(3)22(18(5,6)7)12-20(14)11-21-13-23(19(8,9)10)17(4)15(21)2/h11H2,1-10H3.
What are the key properties of 1-tert-butyl-3-[(3-tert-butyl-4,5-dimethyl-2H-imidazol-1-ium-2-id-1-yl)methyl]-4,5-dimethyl-2H-imidazol-1-ium-2-ide?
1-tert-butyl-3-[(3-tert-butyl-4,5-dimethyl-2H-imidazol-1-ium-2-id-1-yl)methyl]-4,5-dimethyl-2H-imidazol-1-ium-2-ide has a molecular weight of 316.49 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(3-tert-butyl-4,5-dimethyl-2H-imidazol-1-ium-2-id-1-yl)methyl]-4,5-dimethyl-2H-imidazol-1-ium-2-ide is sourced from PubChem (CID 139042431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).