1-butan-2-yl-3-methylimidazol-3-ium;2,2-dimethylbutanamide;N,2,2-trimethylbutanamide;chloride

C21H43ClN4O2 — CID 158200083

IUPAC1-butan-2-yl-3-methylimidazol-3-ium;2,2-dimethylbutanamide;N,2,2-trimethylbutanamide;chloride
SMILESCCC(C)(C)C(=O)NC.CCC(C)(C)C(N)=O.CCC(C)n1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C8H15N2.C7H15NO.C6H13NO.ClH/c1-4-8(2)10-6-5-9(3)7-10;1-5-7(2,3)6(9)8-4;1-4-6(2,3)5(7)8;/h5-8H,4H2,1-3H3;5H2,1-4H3,(H,8,9);4H2,1-3H3,(H2,7,8);1H/q+1;;;/p-1
InChIKeyXDRYYGLOUSBGJV-UHFFFAOYSA-M
MW419.05 g/mol
LogP0.36
Rot. Bonds6

About 1-butan-2-yl-3-methylimidazol-3-ium;2,2-dimethylbutanamide;N,2,2-trimethylbutanamide;chloride

1-butan-2-yl-3-methylimidazol-3-ium;2,2-dimethylbutanamide;N,2,2-trimethylbutanamide;chloride (PubChem CID 158200083) has the molecular formula C21H43ClN4O2 and a molecular weight of 419.05 g/mol. Its IUPAC name is 1-butan-2-yl-3-methylimidazol-3-ium;2,2-dimethylbutanamide;N,2,2-trimethylbutanamide;chloride.

Molecular Properties

Compound Name1-butan-2-yl-3-methylimidazol-3-ium;2,2-dimethylbutanamide;N,2,2-trimethylbutanamide;chloride
PubChem CID158200083
Molecular FormulaC21H43ClN4O2
Molecular Weight419.05 g/mol
Exact Mass418.31
IUPAC Name1-butan-2-yl-3-methylimidazol-3-ium;2,2-dimethylbutanamide;N,2,2-trimethylbutanamide;chloride
SMILESCCC(C)(C)C(=O)NC.CCC(C)(C)C(N)=O.CCC(C)n1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C8H15N2.C7H15NO.C6H13NO.ClH/c1-4-8(2)10-6-5-9(3)7-10;1-5-7(2,3)6(9)8-4;1-4-6(2,3)5(7)8;/h5-8H,4H2,1-3H3;5H2,1-4H3,(H,8,9);4H2,1-3H3,(H2,7,8);1H/q+1;;;/p-1
InChIKeyXDRYYGLOUSBGJV-UHFFFAOYSA-M
XLogP0.36
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.05
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yl-3-methylimidazol-3-ium;trifluoromethanesulfonate
CID 158849714
3-(3-methylimidazol-3-ium-1-yl)pentanoic acid
CID 176654185
boric acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine
CID 175597926
1-heptan-2-yl-3-methylimidazol-3-ium tetrafluoroborate
CID 174423729
5-(3-methylimidazol-3-ium-1-yl)octane-2,6-diol
CID 175124173
2-ethoxy-2-(3-methylimidazol-3-ium-1-yl)acetic acid;hydrochloride
CID 175114861
N-(3-aminobutyl)-2,2-dimethylbutanamide
CID 63253929
1-(1,2,2,3,3,3-hexafluoropropyl)-3-methylimidazol-3-ium
CID 89077328
2-[1-(3-methylimidazol-3-ium-1-yl)ethoxy]ethanol
CID 87744548
2-(3-methylimidazol-3-ium-1-yl)propanenitrile
CID 62705906
1-butan-2-yl-3-methylimidazol-3-ium-2-carboxylate
CID 150705599
ethane;N,2,2,4-tetramethylpentanamide
CID 143818563

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-methylimidazol-3-ium;2,2-dimethylbutanamide;N,2,2-trimethylbutanamide;chloride?
The IUPAC name of 1-butan-2-yl-3-methylimidazol-3-ium;2,2-dimethylbutanamide;N,2,2-trimethylbutanamide;chloride (CID 158200083) is 1-butan-2-yl-3-methylimidazol-3-ium;2,2-dimethylbutanamide;N,2,2-trimethylbutanamide;chloride.
What is the SMILES notation for 1-butan-2-yl-3-methylimidazol-3-ium;2,2-dimethylbutanamide;N,2,2-trimethylbutanamide;chloride?
The canonical SMILES for 1-butan-2-yl-3-methylimidazol-3-ium;2,2-dimethylbutanamide;N,2,2-trimethylbutanamide;chloride is CCC(C)(C)C(=O)NC.CCC(C)(C)C(N)=O.CCC(C)n1cc[n+](C)c1.[Cl-].
What is the InChIKey of 1-butan-2-yl-3-methylimidazol-3-ium;2,2-dimethylbutanamide;N,2,2-trimethylbutanamide;chloride?
The InChIKey is XDRYYGLOUSBGJV-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2.C7H15NO.C6H13NO.ClH/c1-4-8(2)10-6-5-9(3)7-10;1-5-7(2,3)6(9)8-4;1-4-6(2,3)5(7)8;/h5-8H,4H2,1-3H3;5H2,1-4H3,(H,8,9);4H2,1-3H3,(H2,7,8);1H/q+1;;;/p-1.
What are the key properties of 1-butan-2-yl-3-methylimidazol-3-ium;2,2-dimethylbutanamide;N,2,2-trimethylbutanamide;chloride?
1-butan-2-yl-3-methylimidazol-3-ium;2,2-dimethylbutanamide;N,2,2-trimethylbutanamide;chloride has a molecular weight of 419.05 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-methylimidazol-3-ium;2,2-dimethylbutanamide;N,2,2-trimethylbutanamide;chloride is sourced from PubChem (CID 158200083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).