tris(1-butyl-3-methyl-N-phenylimidazol-3-ium-2-carboxamide);tris(1,3-dimethyl-N-phenylimidazol-1-ium-2-carboxamide);tris(1-ethyl-3-methyl-N-phenylimidazol-3-ium-2-carboxamide);propane

C138H198N27O9+9 — CID 160965683

IUPACtris(1-butyl-3-methyl-N-phenylimidazol-3-ium-2-carboxamide);tris(1,3-dimethyl-N-phenylimidazol-1-ium-2-carboxamide);tris(1-ethyl-3-methyl-N-phenylimidazol-3-ium-2-carboxamide);propane
SMILESCCC.CCC.CCC.CCC.CCC.CCC.CCCCn1cc[n+](C)c1C(=O)Nc1ccccc1.CCCCn1cc[n+](C)c1C(=O)Nc1ccccc1.CCCCn1cc[n+](C)c1C(=O)Nc1ccccc1.CCn1cc[n+](C)c1C(=O)Nc1ccccc1.CCn1cc[n+](C)c1C(=O)Nc1ccccc1.CCn1cc[n+](C)c1C(=O)Nc1ccccc1.Cn1cc[n+](C)c1C(=O)Nc1ccccc1.Cn1cc[n+](C)c1C(=O)Nc1ccccc1.Cn1cc[n+](C)c1C(=O)Nc1ccccc1
InChIInChI=1S/3C15H19N3O.3C13H15N3O.3C12H13N3O.6C3H8/c3*1-3-4-10-18-12-11-17(2)15(18)14(19)16-13-8-6-5-7-9-13;3*1-3-16-10-9-15(2)13(16)12(17)14-11-7-5-4-6-8-11;3*1-14-8-9-15(2)12(14)11(16)13-10-6-4-3-5-7-10;6*1-3-2/h3*5-9,11-12H,3-4,10H2,1-2H3;3*4-10H,3H2,1-2H3;3*3-9H,1-2H3;6*3H2,1-2H3/p+9
InChIKeySXOXLPJMRYHVJE-UHFFFAOYSA-W
MW2379.28 g/mol
LogP23.65
Rot. Bonds30

About tris(1-butyl-3-methyl-N-phenylimidazol-3-ium-2-carboxamide);tris(1,3-dimethyl-N-phenylimidazol-1-ium-2-carboxamide);tris(1-ethyl-3-methyl-N-phenylimidazol-3-ium-2-carboxamide);propane

tris(1-butyl-3-methyl-N-phenylimidazol-3-ium-2-carboxamide);tris(1,3-dimethyl-N-phenylimidazol-1-ium-2-carboxamide);tris(1-ethyl-3-methyl-N-phenylimidazol-3-ium-2-carboxamide);propane (PubChem CID 160965683) has the molecular formula C138H198N27O9+9 and a molecular weight of 2379.28 g/mol. Its IUPAC name is tris(1-butyl-3-methyl-N-phenylimidazol-3-ium-2-carboxamide);tris(1,3-dimethyl-N-phenylimidazol-1-ium-2-carboxamide);tris(1-ethyl-3-methyl-N-phenylimidazol-3-ium-2-carboxamide);propane.

Molecular Properties

Compound Nametris(1-butyl-3-methyl-N-phenylimidazol-3-ium-2-carboxamide);tris(1,3-dimethyl-N-phenylimidazol-1-ium-2-carboxamide);tris(1-ethyl-3-methyl-N-phenylimidazol-3-ium-2-carboxamide);propane
PubChem CID160965683
Molecular FormulaC138H198N27O9+9
Molecular Weight2379.28 g/mol
Exact Mass2377.58
IUPAC Nametris(1-butyl-3-methyl-N-phenylimidazol-3-ium-2-carboxamide);tris(1,3-dimethyl-N-phenylimidazol-1-ium-2-carboxamide);tris(1-ethyl-3-methyl-N-phenylimidazol-3-ium-2-carboxamide);propane
SMILESCCC.CCC.CCC.CCC.CCC.CCC.CCCCn1cc[n+](C)c1C(=O)Nc1ccccc1.CCCCn1cc[n+](C)c1C(=O)Nc1ccccc1.CCCCn1cc[n+](C)c1C(=O)Nc1ccccc1.CCn1cc[n+](C)c1C(=O)Nc1ccccc1.CCn1cc[n+](C)c1C(=O)Nc1ccccc1.CCn1cc[n+](C)c1C(=O)Nc1ccccc1.Cn1cc[n+](C)c1C(=O)Nc1ccccc1.Cn1cc[n+](C)c1C(=O)Nc1ccccc1.Cn1cc[n+](C)c1C(=O)Nc1ccccc1
InChIInChI=1S/3C15H19N3O.3C13H15N3O.3C12H13N3O.6C3H8/c3*1-3-4-10-18-12-11-17(2)15(18)14(19)16-13-8-6-5-7-9-13;3*1-3-16-10-9-15(2)13(16)12(17)14-11-7-5-4-6-8-11;3*1-14-8-9-15(2)12(14)11(16)13-10-6-4-3-5-7-10;6*1-3-2/h3*5-9,11-12H,3-4,10H2,1-2H3;3*4-10H,3H2,1-2H3;3*3-9H,1-2H3;6*3H2,1-2H3/p+9
InChIKeySXOXLPJMRYHVJE-UHFFFAOYSA-W
XLogP23.65
TPSA341.19 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002379.28
LogP ≤ 523.65
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

1,3-dioctyl-N-phenylimidazol-1-ium-2-carboxamide
CID 146551973
1-butyl-N-[3-[2-[4-[(1-butyl-3-methylimidazol-3-ium-2-carbonyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-methylpyridine-2-carboxamide
CID 176529317
N-tert-butyl-1-ethyl-3-methylimidazol-3-ium-2-carboxamide
CID 153315469
1-methyl-3-octadecylimidazol-1-ium-2-carboxylate
CID 152705349
N-[5-(dibutylcarbamoylamino)-2-methylphenyl]-1,3-dimethylimidazol-1-ium-2-carboxamide
CID 138514010
1-butyl-2,3-dimethylimidazol-3-ium benzoate
CID 87436248
N-(1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-yl)-1-[2-[2-[2-[(1-butyl-3-methylimidazol-3-ium-2-carbonyl)amino]phenyl]ethyl]phenyl]methanimine oxide
CID 153315494
1-butyl-2-(1-butyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium
CID 11215194
1,3-dibutylimidazol-1-ium-2-carboxylic acid
CID 58307877
2-butyl-1,3-dioxo-N-phenylisoindole-5-carboxamide
CID 2598570
2-butyl-2-ethyl-N,N'-diphenylpropanediamide
CID 170847638
2-[[4-(phenylcarbamoyl)benzoyl]amino]hexanoic acid
CID 120537960

Frequently Asked Questions

What is the IUPAC name of tris(1-butyl-3-methyl-N-phenylimidazol-3-ium-2-carboxamide);tris(1,3-dimethyl-N-phenylimidazol-1-ium-2-carboxamide);tris(1-ethyl-3-methyl-N-phenylimidazol-3-ium-2-carboxamide);propane?
The IUPAC name of tris(1-butyl-3-methyl-N-phenylimidazol-3-ium-2-carboxamide);tris(1,3-dimethyl-N-phenylimidazol-1-ium-2-carboxamide);tris(1-ethyl-3-methyl-N-phenylimidazol-3-ium-2-carboxamide);propane (CID 160965683) is tris(1-butyl-3-methyl-N-phenylimidazol-3-ium-2-carboxamide);tris(1,3-dimethyl-N-phenylimidazol-1-ium-2-carboxamide);tris(1-ethyl-3-methyl-N-phenylimidazol-3-ium-2-carboxamide);propane.
What is the SMILES notation for tris(1-butyl-3-methyl-N-phenylimidazol-3-ium-2-carboxamide);tris(1,3-dimethyl-N-phenylimidazol-1-ium-2-carboxamide);tris(1-ethyl-3-methyl-N-phenylimidazol-3-ium-2-carboxamide);propane?
The canonical SMILES for tris(1-butyl-3-methyl-N-phenylimidazol-3-ium-2-carboxamide);tris(1,3-dimethyl-N-phenylimidazol-1-ium-2-carboxamide);tris(1-ethyl-3-methyl-N-phenylimidazol-3-ium-2-carboxamide);propane is CCC.CCC.CCC.CCC.CCC.CCC.CCCCn1cc[n+](C)c1C(=O)Nc1ccccc1.CCCCn1cc[n+](C)c1C(=O)Nc1ccccc1.CCCCn1cc[n+](C)c1C(=O)Nc1ccccc1.CCn1cc[n+](C)c1C(=O)Nc1ccccc1.CCn1cc[n+](C)c1C(=O)Nc1ccccc1.CCn1cc[n+](C)c1C(=O)Nc1ccccc1.Cn1cc[n+](C)c1C(=O)Nc1ccccc1.Cn1cc[n+](C)c1C(=O)Nc1ccccc1.Cn1cc[n+](C)c1C(=O)Nc1ccccc1.
What is the InChIKey of tris(1-butyl-3-methyl-N-phenylimidazol-3-ium-2-carboxamide);tris(1,3-dimethyl-N-phenylimidazol-1-ium-2-carboxamide);tris(1-ethyl-3-methyl-N-phenylimidazol-3-ium-2-carboxamide);propane?
The InChIKey is SXOXLPJMRYHVJE-UHFFFAOYSA-W. The full InChI is InChI=1S/3C15H19N3O.3C13H15N3O.3C12H13N3O.6C3H8/c3*1-3-4-10-18-12-11-17(2)15(18)14(19)16-13-8-6-5-7-9-13;3*1-3-16-10-9-15(2)13(16)12(17)14-11-7-5-4-6-8-11;3*1-14-8-9-15(2)12(14)11(16)13-10-6-4-3-5-7-10;6*1-3-2/h3*5-9,11-12H,3-4,10H2,1-2H3;3*4-10H,3H2,1-2H3;3*3-9H,1-2H3;6*3H2,1-2H3/p+9.
What are the key properties of tris(1-butyl-3-methyl-N-phenylimidazol-3-ium-2-carboxamide);tris(1,3-dimethyl-N-phenylimidazol-1-ium-2-carboxamide);tris(1-ethyl-3-methyl-N-phenylimidazol-3-ium-2-carboxamide);propane?
tris(1-butyl-3-methyl-N-phenylimidazol-3-ium-2-carboxamide);tris(1,3-dimethyl-N-phenylimidazol-1-ium-2-carboxamide);tris(1-ethyl-3-methyl-N-phenylimidazol-3-ium-2-carboxamide);propane has a molecular weight of 2379.28 g/mol, XLogP of 23.65, 30 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-butyl-3-methyl-N-phenylimidazol-3-ium-2-carboxamide);tris(1,3-dimethyl-N-phenylimidazol-1-ium-2-carboxamide);tris(1-ethyl-3-methyl-N-phenylimidazol-3-ium-2-carboxamide);propane is sourced from PubChem (CID 160965683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).