1-tert-butylimidazole;1-tert-butyl-4-methylimidazole;1-tert-butylpiperidine;1-tert-butyltriazole;5-(isocyanomethyl)-3-propan-2-yl-1H-imidazol-3-ium

C38H68N11+ — CID 157313703

IUPAC1-tert-butylimidazole;1-tert-butyl-4-methylimidazole;1-tert-butylpiperidine;1-tert-butyltriazole;5-(isocyanomethyl)-3-propan-2-yl-1H-imidazol-3-ium
SMILESCC(C)(C)N1CCCCC1.CC(C)(C)n1ccnc1.CC(C)(C)n1ccnn1.Cc1cn(C(C)(C)C)cn1.[C-]#[N+]Cc1c[n+](C(C)C)c[nH]1
InChIInChI=1S/C9H19N.C8H11N3.C8H14N2.C7H12N2.C6H11N3/c1-9(2,3)10-7-5-4-6-8-10;1-7(2)11-5-8(4-9-3)10-6-11;1-7-5-10(6-9-7)8(2,3)4;1-7(2,3)9-5-4-8-6-9;1-6(2,3)9-5-4-7-8-9/h4-8H2,1-3H3;5-7H,4H2,1-2H3;5-6H,1-4H3;4-6H,1-3H3;4-5H,1-3H3/p+1
InChIKeyAYJGNDCOKNYCSK-UHFFFAOYSA-O
MW679.04 g/mol
LogP8.19
Rot. Bonds2

About 1-tert-butylimidazole;1-tert-butyl-4-methylimidazole;1-tert-butylpiperidine;1-tert-butyltriazole;5-(isocyanomethyl)-3-propan-2-yl-1H-imidazol-3-ium

1-tert-butylimidazole;1-tert-butyl-4-methylimidazole;1-tert-butylpiperidine;1-tert-butyltriazole;5-(isocyanomethyl)-3-propan-2-yl-1H-imidazol-3-ium (PubChem CID 157313703) has the molecular formula C38H68N11+ and a molecular weight of 679.04 g/mol. Its IUPAC name is 1-tert-butylimidazole;1-tert-butyl-4-methylimidazole;1-tert-butylpiperidine;1-tert-butyltriazole;5-(isocyanomethyl)-3-propan-2-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name1-tert-butylimidazole;1-tert-butyl-4-methylimidazole;1-tert-butylpiperidine;1-tert-butyltriazole;5-(isocyanomethyl)-3-propan-2-yl-1H-imidazol-3-ium
PubChem CID157313703
Molecular FormulaC38H68N11+
Molecular Weight679.04 g/mol
Exact Mass678.57
IUPAC Name1-tert-butylimidazole;1-tert-butyl-4-methylimidazole;1-tert-butylpiperidine;1-tert-butyltriazole;5-(isocyanomethyl)-3-propan-2-yl-1H-imidazol-3-ium
SMILESCC(C)(C)N1CCCCC1.CC(C)(C)n1ccnc1.CC(C)(C)n1ccnn1.Cc1cn(C(C)(C)C)cn1.[C-]#[N+]Cc1c[n+](C(C)C)c[nH]1
InChIInChI=1S/C9H19N.C8H11N3.C8H14N2.C7H12N2.C6H11N3/c1-9(2,3)10-7-5-4-6-8-10;1-7(2)11-5-8(4-9-3)10-6-11;1-7-5-10(6-9-7)8(2,3)4;1-7(2,3)9-5-4-8-6-9;1-6(2,3)9-5-4-7-8-9/h4-8H2,1-3H3;5-7H,4H2,1-2H3;5-6H,1-4H3;4-6H,1-3H3;4-5H,1-3H3/p+1
InChIKeyAYJGNDCOKNYCSK-UHFFFAOYSA-O
XLogP8.19
TPSA93.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.04
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-tert-butylimidazole;1-tert-butyl-4-methylimidazole;1-tert-butyl-3-methylpyrazole;1-tert-butyl-4-methylpyrazole;1-tert-butyl-3-methylpyrrole;1-tert-butyl-4-methyltriazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyltriazole;4-fluoro-4-methyl-1-propan-2-ylpiperidine;1-propan-2-ylazepane
CID 161414857
1,6-ditert-butyl-1,6-diazacycloundecane
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1-tert-butylazepane;1-tert-butylpiperidine
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1-tert-butylpiperidine;1-tert-butylpyrrolidine;ethane
CID 160950375
azetidine;1-tert-butylpyrrolidine;2-methylpropane
CID 177188301
(3S)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine;bis((3R)-1-tert-butyl-3-[(2-methylimidazol-1-yl)methyl]piperidine);bis((3S)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine);bis((3R)-1-tert-butyl-3-[(4-methylimidazol-1-yl)methyl]piperidine)
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1-[di(imidazol-1-yl)-isocyanomethyl]imidazole
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1-tert-butylimidazole;ethyl(diphenyl)borane
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1-tert-butylimidazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-1,2,4-triazole;methane
CID 158606239
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CID 103399289
3-methyl-3-(4-methylimidazol-1-yl)butan-2-one
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(1-tert-butylimidazol-4-yl) piperidine-1-carboxylate
CID 175432180

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylimidazole;1-tert-butyl-4-methylimidazole;1-tert-butylpiperidine;1-tert-butyltriazole;5-(isocyanomethyl)-3-propan-2-yl-1H-imidazol-3-ium?
The IUPAC name of 1-tert-butylimidazole;1-tert-butyl-4-methylimidazole;1-tert-butylpiperidine;1-tert-butyltriazole;5-(isocyanomethyl)-3-propan-2-yl-1H-imidazol-3-ium (CID 157313703) is 1-tert-butylimidazole;1-tert-butyl-4-methylimidazole;1-tert-butylpiperidine;1-tert-butyltriazole;5-(isocyanomethyl)-3-propan-2-yl-1H-imidazol-3-ium.
What is the SMILES notation for 1-tert-butylimidazole;1-tert-butyl-4-methylimidazole;1-tert-butylpiperidine;1-tert-butyltriazole;5-(isocyanomethyl)-3-propan-2-yl-1H-imidazol-3-ium?
The canonical SMILES for 1-tert-butylimidazole;1-tert-butyl-4-methylimidazole;1-tert-butylpiperidine;1-tert-butyltriazole;5-(isocyanomethyl)-3-propan-2-yl-1H-imidazol-3-ium is CC(C)(C)N1CCCCC1.CC(C)(C)n1ccnc1.CC(C)(C)n1ccnn1.Cc1cn(C(C)(C)C)cn1.[C-]#[N+]Cc1c[n+](C(C)C)c[nH]1.
What is the InChIKey of 1-tert-butylimidazole;1-tert-butyl-4-methylimidazole;1-tert-butylpiperidine;1-tert-butyltriazole;5-(isocyanomethyl)-3-propan-2-yl-1H-imidazol-3-ium?
The InChIKey is AYJGNDCOKNYCSK-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H19N.C8H11N3.C8H14N2.C7H12N2.C6H11N3/c1-9(2,3)10-7-5-4-6-8-10;1-7(2)11-5-8(4-9-3)10-6-11;1-7-5-10(6-9-7)8(2,3)4;1-7(2,3)9-5-4-8-6-9;1-6(2,3)9-5-4-7-8-9/h4-8H2,1-3H3;5-7H,4H2,1-2H3;5-6H,1-4H3;4-6H,1-3H3;4-5H,1-3H3/p+1.
What are the key properties of 1-tert-butylimidazole;1-tert-butyl-4-methylimidazole;1-tert-butylpiperidine;1-tert-butyltriazole;5-(isocyanomethyl)-3-propan-2-yl-1H-imidazol-3-ium?
1-tert-butylimidazole;1-tert-butyl-4-methylimidazole;1-tert-butylpiperidine;1-tert-butyltriazole;5-(isocyanomethyl)-3-propan-2-yl-1H-imidazol-3-ium has a molecular weight of 679.04 g/mol, XLogP of 8.19, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylimidazole;1-tert-butyl-4-methylimidazole;1-tert-butylpiperidine;1-tert-butyltriazole;5-(isocyanomethyl)-3-propan-2-yl-1H-imidazol-3-ium is sourced from PubChem (CID 157313703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).