bis(1-tert-butyl-3-methylimidazol-3-ium);1-tert-butyl-4-methyl-1,2,4-triazol-4-ium;4-methyl-1-propan-2-yl-1,2,4-triazol-4-ium

C29H56N10+4 — CID 158025718

IUPACbis(1-tert-butyl-3-methylimidazol-3-ium);1-tert-butyl-4-methyl-1,2,4-triazol-4-ium;4-methyl-1-propan-2-yl-1,2,4-triazol-4-ium
SMILESCC(C)n1c[n+](C)cn1.C[n+]1ccn(C(C)(C)C)c1.C[n+]1ccn(C(C)(C)C)c1.C[n+]1cnn(C(C)(C)C)c1
InChIInChI=1S/2C8H15N2.C7H14N3.C6H12N3/c2*1-8(2,3)10-6-5-9(4)7-10;1-7(2,3)10-6-9(4)5-8-10;1-6(2)9-5-8(3)4-7-9/h2*5-7H,1-4H3;5-6H,1-4H3;4-6H,1-3H3/q4*+1
InChIKeyFGOUFTCEHOTJPW-UHFFFAOYSA-N
MW544.84 g/mol
LogP2.89
Rot. Bonds1

About bis(1-tert-butyl-3-methylimidazol-3-ium);1-tert-butyl-4-methyl-1,2,4-triazol-4-ium;4-methyl-1-propan-2-yl-1,2,4-triazol-4-ium

bis(1-tert-butyl-3-methylimidazol-3-ium);1-tert-butyl-4-methyl-1,2,4-triazol-4-ium;4-methyl-1-propan-2-yl-1,2,4-triazol-4-ium (PubChem CID 158025718) has the molecular formula C29H56N10+4 and a molecular weight of 544.84 g/mol. Its IUPAC name is bis(1-tert-butyl-3-methylimidazol-3-ium);1-tert-butyl-4-methyl-1,2,4-triazol-4-ium;4-methyl-1-propan-2-yl-1,2,4-triazol-4-ium.

Molecular Properties

Compound Namebis(1-tert-butyl-3-methylimidazol-3-ium);1-tert-butyl-4-methyl-1,2,4-triazol-4-ium;4-methyl-1-propan-2-yl-1,2,4-triazol-4-ium
PubChem CID158025718
Molecular FormulaC29H56N10+4
Molecular Weight544.84 g/mol
Exact Mass544.47
IUPAC Namebis(1-tert-butyl-3-methylimidazol-3-ium);1-tert-butyl-4-methyl-1,2,4-triazol-4-ium;4-methyl-1-propan-2-yl-1,2,4-triazol-4-ium
SMILESCC(C)n1c[n+](C)cn1.C[n+]1ccn(C(C)(C)C)c1.C[n+]1ccn(C(C)(C)C)c1.C[n+]1cnn(C(C)(C)C)c1
InChIInChI=1S/2C8H15N2.C7H14N3.C6H12N3/c2*1-8(2,3)10-6-5-9(4)7-10;1-7(2,3)10-6-9(4)5-8-10;1-6(2)9-5-8(3)4-7-9/h2*5-7H,1-4H3;5-6H,1-4H3;4-6H,1-3H3/q4*+1
InChIKeyFGOUFTCEHOTJPW-UHFFFAOYSA-N
XLogP2.89
TPSA61.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.84
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,1'-(2,2-Bis((1H-imidazol-1-yl)methyl)propane-1,3-diyl)bis(1H-imidazole)
CID 58721006
Tetrakis(3-methylimidazol-1-ium-1-yl)platinum(2-)
CID 499512
1,2-Bis(3-methylimidazolium-1-yl)ethylene imidazolide
CID 129856351
N,N'-di(propan-2-yl)imidazole-1-carboximidamide
CID 139093612
C6 H7 B N9, C6 H11 N2
CID 139103906
1-Propyl-2-(1-propylimidazol-2-yl)imidazole
CID 139196593
Tetrakis(1-methylimidazole);bis(platinum(4+));tetraazide;tetrahydroxide;dihydrate
CID 168303144
Tetrabutylazanium;tetra(imidazol-1-yl)boranuide
CID 19755733
1-[2-Imidazol-1-yl-2-methyl-3-(triazol-1-yl)propyl]tetrazole
CID 57317093
N,N,N',N'-tetrakis[(1-methylimidazol-2-yl)methyl]ethane-1,2-diamine
CID 58225633
1,1-bis(1-methylimidazol-2-yl)-N,N-bis[(1-methylimidazol-2-yl)methyl]methanamine
CID 58225643
1,2-Dimethyl-3-[3-[2-methyl-3-[3-[2-methyl-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium
CID 59281044

Frequently Asked Questions

What is the IUPAC name of bis(1-tert-butyl-3-methylimidazol-3-ium);1-tert-butyl-4-methyl-1,2,4-triazol-4-ium;4-methyl-1-propan-2-yl-1,2,4-triazol-4-ium?
The IUPAC name of bis(1-tert-butyl-3-methylimidazol-3-ium);1-tert-butyl-4-methyl-1,2,4-triazol-4-ium;4-methyl-1-propan-2-yl-1,2,4-triazol-4-ium (CID 158025718) is bis(1-tert-butyl-3-methylimidazol-3-ium);1-tert-butyl-4-methyl-1,2,4-triazol-4-ium;4-methyl-1-propan-2-yl-1,2,4-triazol-4-ium.
What is the SMILES notation for bis(1-tert-butyl-3-methylimidazol-3-ium);1-tert-butyl-4-methyl-1,2,4-triazol-4-ium;4-methyl-1-propan-2-yl-1,2,4-triazol-4-ium?
The canonical SMILES for bis(1-tert-butyl-3-methylimidazol-3-ium);1-tert-butyl-4-methyl-1,2,4-triazol-4-ium;4-methyl-1-propan-2-yl-1,2,4-triazol-4-ium is CC(C)n1c[n+](C)cn1.C[n+]1ccn(C(C)(C)C)c1.C[n+]1ccn(C(C)(C)C)c1.C[n+]1cnn(C(C)(C)C)c1.
What is the InChIKey of bis(1-tert-butyl-3-methylimidazol-3-ium);1-tert-butyl-4-methyl-1,2,4-triazol-4-ium;4-methyl-1-propan-2-yl-1,2,4-triazol-4-ium?
The InChIKey is FGOUFTCEHOTJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H15N2.C7H14N3.C6H12N3/c2*1-8(2,3)10-6-5-9(4)7-10;1-7(2,3)10-6-9(4)5-8-10;1-6(2)9-5-8(3)4-7-9/h2*5-7H,1-4H3;5-6H,1-4H3;4-6H,1-3H3/q4*+1.
What are the key properties of bis(1-tert-butyl-3-methylimidazol-3-ium);1-tert-butyl-4-methyl-1,2,4-triazol-4-ium;4-methyl-1-propan-2-yl-1,2,4-triazol-4-ium?
bis(1-tert-butyl-3-methylimidazol-3-ium);1-tert-butyl-4-methyl-1,2,4-triazol-4-ium;4-methyl-1-propan-2-yl-1,2,4-triazol-4-ium has a molecular weight of 544.84 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-tert-butyl-3-methylimidazol-3-ium);1-tert-butyl-4-methyl-1,2,4-triazol-4-ium;4-methyl-1-propan-2-yl-1,2,4-triazol-4-ium is sourced from PubChem (CID 158025718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).