1-[(1R)-1-cyclopenta-2,4-dien-1-ylethyl]-3-phenylimidazol-1-ium

C16H17N2+ — CID 101264748

IUPAC1-[(1R)-1-cyclopenta-2,4-dien-1-ylethyl]-3-phenylimidazol-1-ium
SMILESC[C@H](C1C=CC=C1)[n+]1ccn(-c2ccccc2)c1
InChIInChI=1S/C16H17N2/c1-14(15-7-5-6-8-15)17-11-12-18(13-17)16-9-3-2-4-10-16/h2-15H,1H3/q+1/t14-/m1/s1
InChIKeyZRBHRSAFBFNALJ-CQSZACIVSA-N
MW237.33 g/mol
LogP3.07
Rot. Bonds3

About 1-[(1R)-1-cyclopenta-2,4-dien-1-ylethyl]-3-phenylimidazol-1-ium

1-[(1R)-1-cyclopenta-2,4-dien-1-ylethyl]-3-phenylimidazol-1-ium (PubChem CID 101264748) has the molecular formula C16H17N2+ and a molecular weight of 237.33 g/mol. Its IUPAC name is 1-[(1R)-1-cyclopenta-2,4-dien-1-ylethyl]-3-phenylimidazol-1-ium.

Molecular Properties

Compound Name1-[(1R)-1-cyclopenta-2,4-dien-1-ylethyl]-3-phenylimidazol-1-ium
PubChem CID101264748
Molecular FormulaC16H17N2+
Molecular Weight237.33 g/mol
Exact Mass237.14
IUPAC Name1-[(1R)-1-cyclopenta-2,4-dien-1-ylethyl]-3-phenylimidazol-1-ium
SMILESC[C@H](C1C=CC=C1)[n+]1ccn(-c2ccccc2)c1
InChIInChI=1S/C16H17N2/c1-14(15-7-5-6-8-15)17-11-12-18(13-17)16-9-3-2-4-10-16/h2-15H,1H3/q+1/t14-/m1/s1
InChIKeyZRBHRSAFBFNALJ-CQSZACIVSA-N
XLogP3.07
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 53.07
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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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-cyclopenta-2,4-dien-1-ylethyl]-3-phenylimidazol-1-ium?
The IUPAC name of 1-[(1R)-1-cyclopenta-2,4-dien-1-ylethyl]-3-phenylimidazol-1-ium (CID 101264748) is 1-[(1R)-1-cyclopenta-2,4-dien-1-ylethyl]-3-phenylimidazol-1-ium.
What is the SMILES notation for 1-[(1R)-1-cyclopenta-2,4-dien-1-ylethyl]-3-phenylimidazol-1-ium?
The canonical SMILES for 1-[(1R)-1-cyclopenta-2,4-dien-1-ylethyl]-3-phenylimidazol-1-ium is C[C@H](C1C=CC=C1)[n+]1ccn(-c2ccccc2)c1.
What is the InChIKey of 1-[(1R)-1-cyclopenta-2,4-dien-1-ylethyl]-3-phenylimidazol-1-ium?
The InChIKey is ZRBHRSAFBFNALJ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H17N2/c1-14(15-7-5-6-8-15)17-11-12-18(13-17)16-9-3-2-4-10-16/h2-15H,1H3/q+1/t14-/m1/s1.
What are the key properties of 1-[(1R)-1-cyclopenta-2,4-dien-1-ylethyl]-3-phenylimidazol-1-ium?
1-[(1R)-1-cyclopenta-2,4-dien-1-ylethyl]-3-phenylimidazol-1-ium has a molecular weight of 237.33 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-cyclopenta-2,4-dien-1-ylethyl]-3-phenylimidazol-1-ium is sourced from PubChem (CID 101264748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).