1,3-di(cyclopenta-2,4-dien-1-yl)-4,5-dihydroimidazol-1-ium

C13H15N2+ — CID 100943451

IUPAC1,3-di(cyclopenta-2,4-dien-1-yl)-4,5-dihydroimidazol-1-ium
SMILESC1=CC(N2C=[N+](C3C=CC=C3)CC2)C=C1
InChIInChI=1S/C13H15N2/c1-2-6-12(5-1)14-9-10-15(11-14)13-7-3-4-8-13/h1-8,11-13H,9-10H2/q+1
InChIKeyZVCYYVFLKYGZCQ-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.33
Rot. Bonds2

About 1,3-di(cyclopenta-2,4-dien-1-yl)-4,5-dihydroimidazol-1-ium

1,3-di(cyclopenta-2,4-dien-1-yl)-4,5-dihydroimidazol-1-ium (PubChem CID 100943451) has the molecular formula C13H15N2+ and a molecular weight of 199.28 g/mol. Its IUPAC name is 1,3-di(cyclopenta-2,4-dien-1-yl)-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name1,3-di(cyclopenta-2,4-dien-1-yl)-4,5-dihydroimidazol-1-ium
PubChem CID100943451
Molecular FormulaC13H15N2+
Molecular Weight199.28 g/mol
Exact Mass199.12
IUPAC Name1,3-di(cyclopenta-2,4-dien-1-yl)-4,5-dihydroimidazol-1-ium
SMILESC1=CC(N2C=[N+](C3C=CC=C3)CC2)C=C1
InChIInChI=1S/C13H15N2/c1-2-6-12(5-1)14-9-10-15(11-14)13-7-3-4-8-13/h1-8,11-13H,9-10H2/q+1
InChIKeyZVCYYVFLKYGZCQ-UHFFFAOYSA-N
XLogP1.33
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Ethyl-3a,7a-dihydrobenzimidazole
CID 18345221
1-Propan-2-yl-3a,7a-dihydrobenzimidazole
CID 58095321
5-[(1Z)-buta-1,3-dienyl]-1-(2-methylbut-3-enyl)-4,5-dihydroimidazole
CID 90250381
1-Cyclohexa-2,4-dien-1-yl-3a,7a-dihydrobenzimidazole
CID 121340955
1-Cyclopenta-2,4-dien-1-yl-4,5-dihydroimidazol-2-amine
CID 141374318
(5E)-3,4-dimethyl-5-prop-2-enylidene-4H-imidazole
CID 163913102
1,3-Bis(cyclopenta-2,4-dien-1-ylmethyl)-4,5-dihydroimidazol-1-ium
CID 101881977
1-Cyclopenta-2,4-dien-1-yl-4,5-dihydroimidazole
CID 129822674
5-[(1Z)-buta-1,3-dienyl]-1-methyl-4,5-dihydroimidazole
CID 142811011
1,2-Di(cyclopenta-2,4-dien-1-yl)-4,5-dihydroimidazole
CID 146032409

Frequently Asked Questions

What is the IUPAC name of 1,3-di(cyclopenta-2,4-dien-1-yl)-4,5-dihydroimidazol-1-ium?
The IUPAC name of 1,3-di(cyclopenta-2,4-dien-1-yl)-4,5-dihydroimidazol-1-ium (CID 100943451) is 1,3-di(cyclopenta-2,4-dien-1-yl)-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 1,3-di(cyclopenta-2,4-dien-1-yl)-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 1,3-di(cyclopenta-2,4-dien-1-yl)-4,5-dihydroimidazol-1-ium is C1=CC(N2C=[N+](C3C=CC=C3)CC2)C=C1.
What is the InChIKey of 1,3-di(cyclopenta-2,4-dien-1-yl)-4,5-dihydroimidazol-1-ium?
The InChIKey is ZVCYYVFLKYGZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N2/c1-2-6-12(5-1)14-9-10-15(11-14)13-7-3-4-8-13/h1-8,11-13H,9-10H2/q+1.
What are the key properties of 1,3-di(cyclopenta-2,4-dien-1-yl)-4,5-dihydroimidazol-1-ium?
1,3-di(cyclopenta-2,4-dien-1-yl)-4,5-dihydroimidazol-1-ium has a molecular weight of 199.28 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(cyclopenta-2,4-dien-1-yl)-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 100943451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).