4,5-dihydro-1H-imidazol-1-ium;1-ethenyl-1-methyl-4,5-dihydroimidazol-1-ium;dichloride

C9H18Cl2N4 — CID 141058423

IUPAC4,5-dihydro-1H-imidazol-1-ium;1-ethenyl-1-methyl-4,5-dihydroimidazol-1-ium;dichloride
SMILESC1=NCC[NH2+]1.C=C[N+]1(C)C=NCC1.[Cl-].[Cl-]
InChIInChI=1S/C6H11N2.C3H6N2.2ClH/c1-3-8(2)5-4-7-6-8;1-2-5-3-4-1;;/h3,6H,1,4-5H2,2H3;3H,1-2H2,(H,4,5);2*1H/q+1;;;/p-1
InChIKeyKVQAAAHBJYNZLD-UHFFFAOYSA-M
MW253.18 g/mol
LogP-6.78
Rot. Bonds1

About 4,5-dihydro-1H-imidazol-1-ium;1-ethenyl-1-methyl-4,5-dihydroimidazol-1-ium;dichloride

4,5-dihydro-1H-imidazol-1-ium;1-ethenyl-1-methyl-4,5-dihydroimidazol-1-ium;dichloride (PubChem CID 141058423) has the molecular formula C9H18Cl2N4 and a molecular weight of 253.18 g/mol. Its IUPAC name is 4,5-dihydro-1H-imidazol-1-ium;1-ethenyl-1-methyl-4,5-dihydroimidazol-1-ium;dichloride.

Molecular Properties

Compound Name4,5-dihydro-1H-imidazol-1-ium;1-ethenyl-1-methyl-4,5-dihydroimidazol-1-ium;dichloride
PubChem CID141058423
Molecular FormulaC9H18Cl2N4
Molecular Weight253.18 g/mol
Exact Mass252.09
IUPAC Name4,5-dihydro-1H-imidazol-1-ium;1-ethenyl-1-methyl-4,5-dihydroimidazol-1-ium;dichloride
SMILESC1=NCC[NH2+]1.C=C[N+]1(C)C=NCC1.[Cl-].[Cl-]
InChIInChI=1S/C6H11N2.C3H6N2.2ClH/c1-3-8(2)5-4-7-6-8;1-2-5-3-4-1;;/h3,6H,1,4-5H2,2H3;3H,1-2H2,(H,4,5);2*1H/q+1;;;/p-1
InChIKeyKVQAAAHBJYNZLD-UHFFFAOYSA-M
XLogP-6.78
TPSA41.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 5-6.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-1H-imidazol-1-ium;chloride;hydrochloride
CID 18945014
N,N-diethyl-2-(3-methyl-1H-imidazole-1,3-diium-1-yl)ethanamine
CID 22890001
1-ethenyl-2-methyl-4,5-dihydroimidazole;2-methyl-4,5-dihydro-1H-imidazole
CID 67701861
N,N-diethyl-2-(1H-imidazol-1-ium-1-yl)ethanamine;chloride;hydrochloride
CID 67710239
tris(1-ethenyl-1H-imidazol-1-ium);trichloride
CID 68668652
3-ethenyl-4,5-dihydro-1H-imidazol-3-ium chloride
CID 69115033
1-ethenyl-4,5-dihydro-1H-imidazol-1-ium chloride
CID 69345112
1-ethenyl-4,5-dihydro-1H-imidazol-1-ium chloride
CID 87761326
tris(1-ethenyl-4,5-dihydro-1H-imidazol-1-ium);trichloride
CID 145811296
bis(1-methyl-1H-imidazol-1-ium) dichloride
CID 161380946
1-methyl-1H-imidazol-1-ium;2-methyl-1H-imidazol-1-ium;dichloride
CID 162000290
2-Ethenyl-1-ethyl-1-[2-(methylamino)ethyl]-3-methylideneguanidine
CID 163900004

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1H-imidazol-1-ium;1-ethenyl-1-methyl-4,5-dihydroimidazol-1-ium;dichloride?
The IUPAC name of 4,5-dihydro-1H-imidazol-1-ium;1-ethenyl-1-methyl-4,5-dihydroimidazol-1-ium;dichloride (CID 141058423) is 4,5-dihydro-1H-imidazol-1-ium;1-ethenyl-1-methyl-4,5-dihydroimidazol-1-ium;dichloride.
What is the SMILES notation for 4,5-dihydro-1H-imidazol-1-ium;1-ethenyl-1-methyl-4,5-dihydroimidazol-1-ium;dichloride?
The canonical SMILES for 4,5-dihydro-1H-imidazol-1-ium;1-ethenyl-1-methyl-4,5-dihydroimidazol-1-ium;dichloride is C1=NCC[NH2+]1.C=C[N+]1(C)C=NCC1.[Cl-].[Cl-].
What is the InChIKey of 4,5-dihydro-1H-imidazol-1-ium;1-ethenyl-1-methyl-4,5-dihydroimidazol-1-ium;dichloride?
The InChIKey is KVQAAAHBJYNZLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11N2.C3H6N2.2ClH/c1-3-8(2)5-4-7-6-8;1-2-5-3-4-1;;/h3,6H,1,4-5H2,2H3;3H,1-2H2,(H,4,5);2*1H/q+1;;;/p-1.
What are the key properties of 4,5-dihydro-1H-imidazol-1-ium;1-ethenyl-1-methyl-4,5-dihydroimidazol-1-ium;dichloride?
4,5-dihydro-1H-imidazol-1-ium;1-ethenyl-1-methyl-4,5-dihydroimidazol-1-ium;dichloride has a molecular weight of 253.18 g/mol, XLogP of -6.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1H-imidazol-1-ium;1-ethenyl-1-methyl-4,5-dihydroimidazol-1-ium;dichloride is sourced from PubChem (CID 141058423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).