3-butyl-1-methyl-2H-imidazol-1-ium-1,2-dicarboxamide

C10H19N4O2+ — CID 175870516

IUPAC3-butyl-1-methyl-2H-imidazol-1-ium-1,2-dicarboxamide
SMILESCCCCN1C=C[N+](C)(C(N)=O)C1C(N)=O
InChIInChI=1S/C10H18N4O2/c1-3-4-5-13-6-7-14(2,10(12)16)9(13)8(11)15/h6-7,9H,3-5H2,1-2H3,(H3-,11,12,15,16)/p+1
InChIKeyWFYXCUSUPAHZAP-UHFFFAOYSA-O
MW227.29 g/mol
LogP-0.09
Rot. Bonds4

About 3-butyl-1-methyl-2H-imidazol-1-ium-1,2-dicarboxamide

3-butyl-1-methyl-2H-imidazol-1-ium-1,2-dicarboxamide (PubChem CID 175870516) has the molecular formula C10H19N4O2+ and a molecular weight of 227.29 g/mol. Its IUPAC name is 3-butyl-1-methyl-2H-imidazol-1-ium-1,2-dicarboxamide.

Molecular Properties

Compound Name3-butyl-1-methyl-2H-imidazol-1-ium-1,2-dicarboxamide
PubChem CID175870516
Molecular FormulaC10H19N4O2+
Molecular Weight227.29 g/mol
Exact Mass227.15
IUPAC Name3-butyl-1-methyl-2H-imidazol-1-ium-1,2-dicarboxamide
SMILESCCCCN1C=C[N+](C)(C(N)=O)C1C(N)=O
InChIInChI=1S/C10H18N4O2/c1-3-4-5-13-6-7-14(2,10(12)16)9(13)8(11)15/h6-7,9H,3-5H2,1-2H3,(H3-,11,12,15,16)/p+1
InChIKeyWFYXCUSUPAHZAP-UHFFFAOYSA-O
XLogP-0.09
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-butyl-2-sulfanyl-2H-pyridine-3-carboxamide
CID 141330974
1-hexyl-3-methyl-2H-imidazol-2-ol
CID 175378388
1-butyl-3-heptyl-2-propan-2-yl-2H-imidazole
CID 69390605
1-butyl-2-methyl-3-nonyl-2H-imidazole
CID 69387396
1-butyl-2-methyl-3-tetradecyl-2H-imidazole
CID 69390686
2-(1,3-dibutyl-2H-imidazol-1-ium-1-yl)acetic acid
CID 139327100
1-butyl-2-ethyl-3-pentadecyl-2H-imidazole
CID 69389981
1-butyl-2-ethyl-3-hexyl-2H-imidazole
CID 69393295
1-nonyl-3-pentyl-2-propan-2-yl-2H-imidazole
CID 69397364
1-dodecyl-3-heptyl-2-propan-2-yl-2H-imidazole
CID 69393125
1-heptadecyl-3-heptyl-2-propan-2-yl-2H-imidazole
CID 69387857
1-octyl-2-propan-2-yl-3-undecyl-2H-imidazole
CID 69392585

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-methyl-2H-imidazol-1-ium-1,2-dicarboxamide?
The IUPAC name of 3-butyl-1-methyl-2H-imidazol-1-ium-1,2-dicarboxamide (CID 175870516) is 3-butyl-1-methyl-2H-imidazol-1-ium-1,2-dicarboxamide.
What is the SMILES notation for 3-butyl-1-methyl-2H-imidazol-1-ium-1,2-dicarboxamide?
The canonical SMILES for 3-butyl-1-methyl-2H-imidazol-1-ium-1,2-dicarboxamide is CCCCN1C=C[N+](C)(C(N)=O)C1C(N)=O.
What is the InChIKey of 3-butyl-1-methyl-2H-imidazol-1-ium-1,2-dicarboxamide?
The InChIKey is WFYXCUSUPAHZAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H18N4O2/c1-3-4-5-13-6-7-14(2,10(12)16)9(13)8(11)15/h6-7,9H,3-5H2,1-2H3,(H3-,11,12,15,16)/p+1.
What are the key properties of 3-butyl-1-methyl-2H-imidazol-1-ium-1,2-dicarboxamide?
3-butyl-1-methyl-2H-imidazol-1-ium-1,2-dicarboxamide has a molecular weight of 227.29 g/mol, XLogP of -0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-methyl-2H-imidazol-1-ium-1,2-dicarboxamide is sourced from PubChem (CID 175870516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).