1-[2-(1,5-dimethyl-2,3-dihydropyrrol-1-ium-1-yl)ethyl]-1,2-dimethyl-4,5-dihydroimidazol-1-ium

C13H25N3+2 — CID 59960083

IUPAC1-[2-(1,5-dimethyl-2,3-dihydropyrrol-1-ium-1-yl)ethyl]-1,2-dimethyl-4,5-dihydroimidazol-1-ium
SMILESCC1=CCC[N+]1(C)CC[N+]1(C)CCN=C1C
InChIInChI=1S/C13H25N3/c1-12-6-5-8-15(12,3)10-11-16(4)9-7-14-13(16)2/h6H,5,7-11H2,1-4H3/q+2
InChIKeyOKRZHZKKYHLJHM-UHFFFAOYSA-N
MW223.36 g/mol
LogP1.62
Rot. Bonds3

About 1-[2-(1,5-dimethyl-2,3-dihydropyrrol-1-ium-1-yl)ethyl]-1,2-dimethyl-4,5-dihydroimidazol-1-ium

1-[2-(1,5-dimethyl-2,3-dihydropyrrol-1-ium-1-yl)ethyl]-1,2-dimethyl-4,5-dihydroimidazol-1-ium (PubChem CID 59960083) has the molecular formula C13H25N3+2 and a molecular weight of 223.36 g/mol. Its IUPAC name is 1-[2-(1,5-dimethyl-2,3-dihydropyrrol-1-ium-1-yl)ethyl]-1,2-dimethyl-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name1-[2-(1,5-dimethyl-2,3-dihydropyrrol-1-ium-1-yl)ethyl]-1,2-dimethyl-4,5-dihydroimidazol-1-ium
PubChem CID59960083
Molecular FormulaC13H25N3+2
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name1-[2-(1,5-dimethyl-2,3-dihydropyrrol-1-ium-1-yl)ethyl]-1,2-dimethyl-4,5-dihydroimidazol-1-ium
SMILESCC1=CCC[N+]1(C)CC[N+]1(C)CCN=C1C
InChIInChI=1S/C13H25N3/c1-12-6-5-8-15(12,3)10-11-16(4)9-7-14-13(16)2/h6H,5,7-11H2,1-4H3/q+2
InChIKeyOKRZHZKKYHLJHM-UHFFFAOYSA-N
XLogP1.62
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)-N,N,3,3-tetramethylbut-1-en-2-amine chloride
CID 134873523
1-Methyl-2-[(1-methyl-2,3-dihydropyrrol-5-yl)methyl]-4,5-dihydroimidazole
CID 20692436
N,1,5-trimethyl-3H-pyrrol-2-imine
CID 21131855
2,3-dimethyl-5H-cyclopenta[d]imidazole
CID 54229219
2-Methyl-1-pent-1-en-2-yl-4,5-dihydroimidazole
CID 122608806
1-ethenyl-4-[(Z)-prop-1-enyl]-2-[(E)-prop-1-enyl]-4,5-dihydroimidazole
CID 124112790
(5E)-5-ethylidene-1,2,4,4-tetramethylimidazole
CID 137427466
2-methyl-1-[(E)-5-methylhex-2-en-2-yl]-4,5-dihydroimidazole
CID 142973876
2-methyl-1-[(E)-5-methylhept-2-en-2-yl]-4,5-dihydroimidazole
CID 142973901
(4E,5E)-1,2-dimethyl-4,5-di(propylidene)imidazole;ethane
CID 143526407
(4E,5E)-1,2-dimethyl-5-prop-2-enylidene-4-propylideneimidazole;ethane
CID 143526414
5,7,7-Trimethyl-2,3-dihydropyrrolo[1,2-a]imidazole
CID 154090366

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,5-dimethyl-2,3-dihydropyrrol-1-ium-1-yl)ethyl]-1,2-dimethyl-4,5-dihydroimidazol-1-ium?
The IUPAC name of 1-[2-(1,5-dimethyl-2,3-dihydropyrrol-1-ium-1-yl)ethyl]-1,2-dimethyl-4,5-dihydroimidazol-1-ium (CID 59960083) is 1-[2-(1,5-dimethyl-2,3-dihydropyrrol-1-ium-1-yl)ethyl]-1,2-dimethyl-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 1-[2-(1,5-dimethyl-2,3-dihydropyrrol-1-ium-1-yl)ethyl]-1,2-dimethyl-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 1-[2-(1,5-dimethyl-2,3-dihydropyrrol-1-ium-1-yl)ethyl]-1,2-dimethyl-4,5-dihydroimidazol-1-ium is CC1=CCC[N+]1(C)CC[N+]1(C)CCN=C1C.
What is the InChIKey of 1-[2-(1,5-dimethyl-2,3-dihydropyrrol-1-ium-1-yl)ethyl]-1,2-dimethyl-4,5-dihydroimidazol-1-ium?
The InChIKey is OKRZHZKKYHLJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3/c1-12-6-5-8-15(12,3)10-11-16(4)9-7-14-13(16)2/h6H,5,7-11H2,1-4H3/q+2.
What are the key properties of 1-[2-(1,5-dimethyl-2,3-dihydropyrrol-1-ium-1-yl)ethyl]-1,2-dimethyl-4,5-dihydroimidazol-1-ium?
1-[2-(1,5-dimethyl-2,3-dihydropyrrol-1-ium-1-yl)ethyl]-1,2-dimethyl-4,5-dihydroimidazol-1-ium has a molecular weight of 223.36 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,5-dimethyl-2,3-dihydropyrrol-1-ium-1-yl)ethyl]-1,2-dimethyl-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 59960083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).