N,N-bis(2-ethoxyethyl)-3-methylimidazol-3-ium-1-carboxamide iodide

C13H24IN3O3 — CID 82960510

IUPACN,N-bis(2-ethoxyethyl)-3-methylimidazol-3-ium-1-carboxamide iodide
SMILESCCOCCN(CCOCC)C(=O)n1cc[n+](C)c1.[I-]
InChIInChI=1S/C13H24N3O3.HI/c1-4-18-10-8-15(9-11-19-5-2)13(17)16-7-6-14(3)12-16;/h6-7,12H,4-5,8-11H2,1-3H3;1H/q+1;/p-1
InChIKeyUYTNGUITGIVGQL-UHFFFAOYSA-M
MW397.26 g/mol
LogP-2.34
Rot. Bonds8

About N,N-bis(2-ethoxyethyl)-3-methylimidazol-3-ium-1-carboxamide iodide

N,N-bis(2-ethoxyethyl)-3-methylimidazol-3-ium-1-carboxamide iodide (PubChem CID 82960510) has the molecular formula C13H24IN3O3 and a molecular weight of 397.26 g/mol. Its IUPAC name is N,N-bis(2-ethoxyethyl)-3-methylimidazol-3-ium-1-carboxamide iodide.

Molecular Properties

Compound NameN,N-bis(2-ethoxyethyl)-3-methylimidazol-3-ium-1-carboxamide iodide
PubChem CID82960510
Molecular FormulaC13H24IN3O3
Molecular Weight397.26 g/mol
Exact Mass397.09
IUPAC NameN,N-bis(2-ethoxyethyl)-3-methylimidazol-3-ium-1-carboxamide iodide
SMILESCCOCCN(CCOCC)C(=O)n1cc[n+](C)c1.[I-]
InChIInChI=1S/C13H24N3O3.HI/c1-4-18-10-8-15(9-11-19-5-2)13(17)16-7-6-14(3)12-16;/h6-7,12H,4-5,8-11H2,1-3H3;1H/q+1;/p-1
InChIKeyUYTNGUITGIVGQL-UHFFFAOYSA-M
XLogP-2.34
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 5-2.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2-methoxy-2-oxoethyl)-(3-methylimidazol-3-ium-1-carbonyl)amino]acetate
CID 62955558
N,N-bis(2-ethoxyethyl)imidazole-1-carboxamide
CID 82961251
N-(cyclobutylmethyl)-N-ethyl-3-methylimidazol-3-ium-1-carboxamide iodide
CID 107400301
N,3-dimethyl-N-pentan-3-ylimidazol-3-ium-1-carboxamide
CID 43571462
N-butan-2-yl-N-ethyl-3-methylimidazol-3-ium-1-carboxamide
CID 43274818
[4-[2-[2-[3-(decanoyloxymethyl)-4-methoxybutanoyl]oxyethyl-(3-methylimidazol-3-ium-1-carbonyl)amino]ethoxy]-2-(hydroxymethyl)-4-oxobutyl] decanoate
CID 169233826
1,1,3,3-tetrakis(2-ethoxyethyl)urea
CID 54341985
N-(cyclopropylmethyl)-N,3-dimethylimidazol-3-ium-1-carboxamide iodide
CID 60985017
2-ethoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide
CID 87366612
N-(cyclopropylmethyl)-3-methyl-N-propan-2-ylimidazol-3-ium-1-carboxamide iodide
CID 55000382
2-methoxy-1-(3-methylimidazol-3-ium-1-yl)propan-1-one
CID 75183993
N,3-dimethyl-N-(oxolan-3-yl)imidazol-3-ium-1-carboxamide iodide
CID 82748424

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-ethoxyethyl)-3-methylimidazol-3-ium-1-carboxamide iodide?
The IUPAC name of N,N-bis(2-ethoxyethyl)-3-methylimidazol-3-ium-1-carboxamide iodide (CID 82960510) is N,N-bis(2-ethoxyethyl)-3-methylimidazol-3-ium-1-carboxamide iodide.
What is the SMILES notation for N,N-bis(2-ethoxyethyl)-3-methylimidazol-3-ium-1-carboxamide iodide?
The canonical SMILES for N,N-bis(2-ethoxyethyl)-3-methylimidazol-3-ium-1-carboxamide iodide is CCOCCN(CCOCC)C(=O)n1cc[n+](C)c1.[I-].
What is the InChIKey of N,N-bis(2-ethoxyethyl)-3-methylimidazol-3-ium-1-carboxamide iodide?
The InChIKey is UYTNGUITGIVGQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H24N3O3.HI/c1-4-18-10-8-15(9-11-19-5-2)13(17)16-7-6-14(3)12-16;/h6-7,12H,4-5,8-11H2,1-3H3;1H/q+1;/p-1.
What are the key properties of N,N-bis(2-ethoxyethyl)-3-methylimidazol-3-ium-1-carboxamide iodide?
N,N-bis(2-ethoxyethyl)-3-methylimidazol-3-ium-1-carboxamide iodide has a molecular weight of 397.26 g/mol, XLogP of -2.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-ethoxyethyl)-3-methylimidazol-3-ium-1-carboxamide iodide is sourced from PubChem (CID 82960510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).