N-benzyl-1-(cyclobutadienyl)-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine

C30H25N4O+ — CID 87391806

IUPACN-benzyl-1-(cyclobutadienyl)-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESC1=CC(C2=C3C=NC=C[N+]3(NCc3ccccc3)C(c3cccc(OCc4ccccc4)c3)=N2)=C1
InChIInChI=1S/C30H25N4O/c1-3-9-23(10-4-1)20-32-34-18-17-31-21-28(34)29(25-13-7-14-25)33-30(34)26-15-8-16-27(19-26)35-22-24-11-5-2-6-12-24/h1-19,21,32H,20,22H2/q+1
InChIKeyYJGKDDCUORGEOM-UHFFFAOYSA-N
MW457.56 g/mol
LogP5.81
Rot. Bonds8

About N-benzyl-1-(cyclobutadienyl)-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine

N-benzyl-1-(cyclobutadienyl)-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 87391806) has the molecular formula C30H25N4O+ and a molecular weight of 457.56 g/mol. Its IUPAC name is N-benzyl-1-(cyclobutadienyl)-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound NameN-benzyl-1-(cyclobutadienyl)-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID87391806
Molecular FormulaC30H25N4O+
Molecular Weight457.56 g/mol
Exact Mass457.20
IUPAC NameN-benzyl-1-(cyclobutadienyl)-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESC1=CC(C2=C3C=NC=C[N+]3(NCc3ccccc3)C(c3cccc(OCc4ccccc4)c3)=N2)=C1
InChIInChI=1S/C30H25N4O/c1-3-9-23(10-4-1)20-32-34-18-17-31-21-28(34)29(25-13-7-14-25)33-30(34)26-15-8-16-27(19-26)35-22-24-11-5-2-6-12-24/h1-19,21,32H,20,22H2/q+1
InChIKeyYJGKDDCUORGEOM-UHFFFAOYSA-N
XLogP5.81
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(cyclobutadienyl)-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of N-benzyl-1-(cyclobutadienyl)-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 87391806) is N-benzyl-1-(cyclobutadienyl)-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for N-benzyl-1-(cyclobutadienyl)-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for N-benzyl-1-(cyclobutadienyl)-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is C1=CC(C2=C3C=NC=C[N+]3(NCc3ccccc3)C(c3cccc(OCc4ccccc4)c3)=N2)=C1.
What is the InChIKey of N-benzyl-1-(cyclobutadienyl)-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is YJGKDDCUORGEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N4O/c1-3-9-23(10-4-1)20-32-34-18-17-31-21-28(34)29(25-13-7-14-25)33-30(34)26-15-8-16-27(19-26)35-22-24-11-5-2-6-12-24/h1-19,21,32H,20,22H2/q+1.
What are the key properties of N-benzyl-1-(cyclobutadienyl)-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
N-benzyl-1-(cyclobutadienyl)-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 457.56 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(cyclobutadienyl)-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 87391806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).