4-ethyl-3-[(4-ethyl-1H-imidazol-3-ium-3-yl)methyl]-1H-imidazol-3-ium;bis(3-methyl-2-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl]-1H-imidazol-3-ium)

C29H46N12+6 — CID 91358480

IUPAC4-ethyl-3-[(4-ethyl-1H-imidazol-3-ium-3-yl)methyl]-1H-imidazol-3-ium;bis(3-methyl-2-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl]-1H-imidazol-3-ium)
SMILESCCc1c[nH]c[n+]1C[n+]1c[nH]cc1CC.C[n+]1cc[nH]c1Cc1[nH]cc[n+]1C.C[n+]1cc[nH]c1Cc1[nH]cc[n+]1C
InChIInChI=1S/C11H16N4.2C9H12N4/c1-3-10-5-12-7-14(10)9-15-8-13-6-11(15)4-2;2*1-12-5-3-10-8(12)7-9-11-4-6-13(9)2/h5-8H,3-4,9H2,1-2H3;2*3-6H,7H2,1-2H3/p+6
InChIKeyWVZPXYZAYBUDBC-UHFFFAOYSA-T
MW562.77 g/mol
LogP-0.29
Rot. Bonds8

About 4-ethyl-3-[(4-ethyl-1H-imidazol-3-ium-3-yl)methyl]-1H-imidazol-3-ium;bis(3-methyl-2-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl]-1H-imidazol-3-ium)

4-ethyl-3-[(4-ethyl-1H-imidazol-3-ium-3-yl)methyl]-1H-imidazol-3-ium;bis(3-methyl-2-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl]-1H-imidazol-3-ium) (PubChem CID 91358480) has the molecular formula C29H46N12+6 and a molecular weight of 562.77 g/mol. Its IUPAC name is 4-ethyl-3-[(4-ethyl-1H-imidazol-3-ium-3-yl)methyl]-1H-imidazol-3-ium;bis(3-methyl-2-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl]-1H-imidazol-3-ium).

Molecular Properties

Compound Name4-ethyl-3-[(4-ethyl-1H-imidazol-3-ium-3-yl)methyl]-1H-imidazol-3-ium;bis(3-methyl-2-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl]-1H-imidazol-3-ium)
PubChem CID91358480
Molecular FormulaC29H46N12+6
Molecular Weight562.77 g/mol
Exact Mass562.39
IUPAC Name4-ethyl-3-[(4-ethyl-1H-imidazol-3-ium-3-yl)methyl]-1H-imidazol-3-ium;bis(3-methyl-2-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl]-1H-imidazol-3-ium)
SMILESCCc1c[nH]c[n+]1C[n+]1c[nH]cc1CC.C[n+]1cc[nH]c1Cc1[nH]cc[n+]1C.C[n+]1cc[nH]c1Cc1[nH]cc[n+]1C
InChIInChI=1S/C11H16N4.2C9H12N4/c1-3-10-5-12-7-14(10)9-15-8-13-6-11(15)4-2;2*1-12-5-3-10-8(12)7-9-11-4-6-13(9)2/h5-8H,3-4,9H2,1-2H3;2*3-6H,7H2,1-2H3/p+6
InChIKeyWVZPXYZAYBUDBC-UHFFFAOYSA-T
XLogP-0.29
TPSA118.02 Ų
H-Bond Donors6
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.77
LogP ≤ 5-0.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(4-ethyl-1H-imidazol-3-ium-3-yl)methyl]-1H-imidazol-3-ium;bis(3-methyl-2-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl]-1H-imidazol-3-ium)?
The IUPAC name of 4-ethyl-3-[(4-ethyl-1H-imidazol-3-ium-3-yl)methyl]-1H-imidazol-3-ium;bis(3-methyl-2-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl]-1H-imidazol-3-ium) (CID 91358480) is 4-ethyl-3-[(4-ethyl-1H-imidazol-3-ium-3-yl)methyl]-1H-imidazol-3-ium;bis(3-methyl-2-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl]-1H-imidazol-3-ium).
What is the SMILES notation for 4-ethyl-3-[(4-ethyl-1H-imidazol-3-ium-3-yl)methyl]-1H-imidazol-3-ium;bis(3-methyl-2-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl]-1H-imidazol-3-ium)?
The canonical SMILES for 4-ethyl-3-[(4-ethyl-1H-imidazol-3-ium-3-yl)methyl]-1H-imidazol-3-ium;bis(3-methyl-2-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl]-1H-imidazol-3-ium) is CCc1c[nH]c[n+]1C[n+]1c[nH]cc1CC.C[n+]1cc[nH]c1Cc1[nH]cc[n+]1C.C[n+]1cc[nH]c1Cc1[nH]cc[n+]1C.
What is the InChIKey of 4-ethyl-3-[(4-ethyl-1H-imidazol-3-ium-3-yl)methyl]-1H-imidazol-3-ium;bis(3-methyl-2-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl]-1H-imidazol-3-ium)?
The InChIKey is WVZPXYZAYBUDBC-UHFFFAOYSA-T. The full InChI is InChI=1S/C11H16N4.2C9H12N4/c1-3-10-5-12-7-14(10)9-15-8-13-6-11(15)4-2;2*1-12-5-3-10-8(12)7-9-11-4-6-13(9)2/h5-8H,3-4,9H2,1-2H3;2*3-6H,7H2,1-2H3/p+6.
What are the key properties of 4-ethyl-3-[(4-ethyl-1H-imidazol-3-ium-3-yl)methyl]-1H-imidazol-3-ium;bis(3-methyl-2-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl]-1H-imidazol-3-ium)?
4-ethyl-3-[(4-ethyl-1H-imidazol-3-ium-3-yl)methyl]-1H-imidazol-3-ium;bis(3-methyl-2-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl]-1H-imidazol-3-ium) has a molecular weight of 562.77 g/mol, XLogP of -0.29, 8 rotatable bonds, 6 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(4-ethyl-1H-imidazol-3-ium-3-yl)methyl]-1H-imidazol-3-ium;bis(3-methyl-2-[(3-methyl-1H-imidazol-3-ium-2-yl)methyl]-1H-imidazol-3-ium) is sourced from PubChem (CID 91358480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).