1-[3-(2,6-dimethylphenyl)phenyl]-3-phenylimidazo[4,5-b]pyrazin-3-ium

C25H21N4+ — CID 140737490

IUPAC1-[3-(2,6-dimethylphenyl)phenyl]-3-phenylimidazo[4,5-b]pyrazin-3-ium
SMILESCc1cccc(C)c1-c1cccc(-n2c[n+](-c3ccccc3)c3nccnc32)c1
InChIInChI=1S/C25H21N4/c1-18-8-6-9-19(2)23(18)20-10-7-13-22(16-20)29-17-28(21-11-4-3-5-12-21)24-25(29)27-15-14-26-24/h3-17H,1-2H3/q+1
InChIKeySFWKONNBEPRSOV-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.98
Rot. Bonds3

About 1-[3-(2,6-dimethylphenyl)phenyl]-3-phenylimidazo[4,5-b]pyrazin-3-ium

1-[3-(2,6-dimethylphenyl)phenyl]-3-phenylimidazo[4,5-b]pyrazin-3-ium (PubChem CID 140737490) has the molecular formula C25H21N4+ and a molecular weight of 377.47 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylphenyl)phenyl]-3-phenylimidazo[4,5-b]pyrazin-3-ium.

Molecular Properties

Compound Name1-[3-(2,6-dimethylphenyl)phenyl]-3-phenylimidazo[4,5-b]pyrazin-3-ium
PubChem CID140737490
Molecular FormulaC25H21N4+
Molecular Weight377.47 g/mol
Exact Mass377.18
IUPAC Name1-[3-(2,6-dimethylphenyl)phenyl]-3-phenylimidazo[4,5-b]pyrazin-3-ium
SMILESCc1cccc(C)c1-c1cccc(-n2c[n+](-c3ccccc3)c3nccnc32)c1
InChIInChI=1S/C25H21N4/c1-18-8-6-9-19(2)23(18)20-10-7-13-22(16-20)29-17-28(21-11-4-3-5-12-21)24-25(29)27-15-14-26-24/h3-17H,1-2H3/q+1
InChIKeySFWKONNBEPRSOV-UHFFFAOYSA-N
XLogP4.98
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3-(2,6-dimethylphenyl)phenyl]-3-phenylimidazo[4,5-b]pyrazin-3-ium?
The IUPAC name of 1-[3-(2,6-dimethylphenyl)phenyl]-3-phenylimidazo[4,5-b]pyrazin-3-ium (CID 140737490) is 1-[3-(2,6-dimethylphenyl)phenyl]-3-phenylimidazo[4,5-b]pyrazin-3-ium.
What is the SMILES notation for 1-[3-(2,6-dimethylphenyl)phenyl]-3-phenylimidazo[4,5-b]pyrazin-3-ium?
The canonical SMILES for 1-[3-(2,6-dimethylphenyl)phenyl]-3-phenylimidazo[4,5-b]pyrazin-3-ium is Cc1cccc(C)c1-c1cccc(-n2c[n+](-c3ccccc3)c3nccnc32)c1.
What is the InChIKey of 1-[3-(2,6-dimethylphenyl)phenyl]-3-phenylimidazo[4,5-b]pyrazin-3-ium?
The InChIKey is SFWKONNBEPRSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N4/c1-18-8-6-9-19(2)23(18)20-10-7-13-22(16-20)29-17-28(21-11-4-3-5-12-21)24-25(29)27-15-14-26-24/h3-17H,1-2H3/q+1.
What are the key properties of 1-[3-(2,6-dimethylphenyl)phenyl]-3-phenylimidazo[4,5-b]pyrazin-3-ium?
1-[3-(2,6-dimethylphenyl)phenyl]-3-phenylimidazo[4,5-b]pyrazin-3-ium has a molecular weight of 377.47 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dimethylphenyl)phenyl]-3-phenylimidazo[4,5-b]pyrazin-3-ium is sourced from PubChem (CID 140737490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).