N'-[[4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexyl]methyl]-N,N,N'-trimethylethane-1,2-diamine

C31H41N6O+ — CID 87391530

About N'-[[4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexyl]methyl]-N,N,N'-trimethylethane-1,2-diamine

N'-[[4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexyl]methyl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 87391530) has the molecular formula C31H41N6O+ and a molecular weight of 513.71 g/mol. Its IUPAC name is N'-[[4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexyl]methyl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[[4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexyl]methyl]-N,N,N'-trimethylethane-1,2-diamine
• PubChem CID: 87391530
• Molecular Formula: C31H41N6O+
• Molecular Weight: 513.71 g/mol
• Exact Mass: 513.33
• IUPAC Name: N'-[[4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexyl]methyl]-N,N,N'-trimethylethane-1,2-diamine
• SMILES: CN(C)CCN(C)CC1CCC(C2=C3C=NC=C[N+]3(N)C(c3cccc(OCc4ccccc4)c3)=N2)CC1
• InChI: InChI=1S/C31H41N6O/c1-35(2)17-18-36(3)22-24-12-14-26(15-13-24)30-29-21-33-16-19-37(29,32)31(34-30)27-10-7-11-28(20-27)38-23-25-8-5-4-6-9-25/h4-11,16,19-21,24,26H,12-15,17-18,22-23,32H2,1-3H3/q+1
• InChIKey: JQDGBIGWSGBIEV-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 66.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.71
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexyl]methyl]-N,N,N'-trimethylethane-1,2-diamine?

The IUPAC name of N'-[[4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexyl]methyl]-N,N,N'-trimethylethane-1,2-diamine (CID 87391530) is N'-[[4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexyl]methyl]-N,N,N'-trimethylethane-1,2-diamine.

What is the SMILES notation for N'-[[4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexyl]methyl]-N,N,N'-trimethylethane-1,2-diamine?

The canonical SMILES for N'-[[4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexyl]methyl]-N,N,N'-trimethylethane-1,2-diamine is CN(C)CCN(C)CC1CCC(C2=C3C=NC=C[N+]3(N)C(c3cccc(OCc4ccccc4)c3)=N2)CC1.

What is the InChIKey of N'-[[4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexyl]methyl]-N,N,N'-trimethylethane-1,2-diamine?

The InChIKey is JQDGBIGWSGBIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N6O/c1-35(2)17-18-36(3)22-24-12-14-26(15-13-24)30-29-21-33-16-19-37(29,32)31(34-30)27-10-7-11-28(20-27)38-23-25-8-5-4-6-9-25/h4-11,16,19-21,24,26H,12-15,17-18,22-23,32H2,1-3H3/q+1.

What are the key properties of N'-[[4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexyl]methyl]-N,N,N'-trimethylethane-1,2-diamine?

N'-[[4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexyl]methyl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 513.71 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexyl]methyl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 87391530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).