2-(2,6-dibenzhydryl-4-methylphenyl)-N,N-diethylimidazo[1,5-a]pyridin-2-ium-5-amine

C44H42N3+ — CID 168956458

IUPAC2-(2,6-dibenzhydryl-4-methylphenyl)-N,N-diethylimidazo[1,5-a]pyridin-2-ium-5-amine
SMILESCCN(CC)c1cccc2c[n+](-c3c(C(c4ccccc4)c4ccccc4)cc(C)cc3C(c3ccccc3)c3ccccc3)cn12
InChIInChI=1S/C44H42N3/c1-4-45(5-2)41-28-18-27-38-31-46(32-47(38)41)44-39(42(34-19-10-6-11-20-34)35-21-12-7-13-22-35)29-33(3)30-40(44)43(36-23-14-8-15-24-36)37-25-16-9-17-26-37/h6-32,42-43H,4-5H2,1-3H3/q+1
InChIKeyHIOCXXXHSGASRL-UHFFFAOYSA-N
MW612.84 g/mol
LogP9.73
Rot. Bonds10

About 2-(2,6-dibenzhydryl-4-methylphenyl)-N,N-diethylimidazo[1,5-a]pyridin-2-ium-5-amine

2-(2,6-dibenzhydryl-4-methylphenyl)-N,N-diethylimidazo[1,5-a]pyridin-2-ium-5-amine (PubChem CID 168956458) has the molecular formula C44H42N3+ and a molecular weight of 612.84 g/mol. Its IUPAC name is 2-(2,6-dibenzhydryl-4-methylphenyl)-N,N-diethylimidazo[1,5-a]pyridin-2-ium-5-amine.

Molecular Properties

Compound Name2-(2,6-dibenzhydryl-4-methylphenyl)-N,N-diethylimidazo[1,5-a]pyridin-2-ium-5-amine
PubChem CID168956458
Molecular FormulaC44H42N3+
Molecular Weight612.84 g/mol
Exact Mass612.34
IUPAC Name2-(2,6-dibenzhydryl-4-methylphenyl)-N,N-diethylimidazo[1,5-a]pyridin-2-ium-5-amine
SMILESCCN(CC)c1cccc2c[n+](-c3c(C(c4ccccc4)c4ccccc4)cc(C)cc3C(c3ccccc3)c3ccccc3)cn12
InChIInChI=1S/C44H42N3/c1-4-45(5-2)41-28-18-27-38-31-46(32-47(38)41)44-39(42(34-19-10-6-11-20-34)35-21-12-7-13-22-35)29-33(3)30-40(44)43(36-23-14-8-15-24-36)37-25-16-9-17-26-37/h6-32,42-43H,4-5H2,1-3H3/q+1
InChIKeyHIOCXXXHSGASRL-UHFFFAOYSA-N
XLogP9.73
TPSA11.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.84
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dibenzhydryl-4-methylphenyl)-N,N-diethylimidazo[1,5-a]pyridin-2-ium-5-amine?
The IUPAC name of 2-(2,6-dibenzhydryl-4-methylphenyl)-N,N-diethylimidazo[1,5-a]pyridin-2-ium-5-amine (CID 168956458) is 2-(2,6-dibenzhydryl-4-methylphenyl)-N,N-diethylimidazo[1,5-a]pyridin-2-ium-5-amine.
What is the SMILES notation for 2-(2,6-dibenzhydryl-4-methylphenyl)-N,N-diethylimidazo[1,5-a]pyridin-2-ium-5-amine?
The canonical SMILES for 2-(2,6-dibenzhydryl-4-methylphenyl)-N,N-diethylimidazo[1,5-a]pyridin-2-ium-5-amine is CCN(CC)c1cccc2c[n+](-c3c(C(c4ccccc4)c4ccccc4)cc(C)cc3C(c3ccccc3)c3ccccc3)cn12.
What is the InChIKey of 2-(2,6-dibenzhydryl-4-methylphenyl)-N,N-diethylimidazo[1,5-a]pyridin-2-ium-5-amine?
The InChIKey is HIOCXXXHSGASRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N3/c1-4-45(5-2)41-28-18-27-38-31-46(32-47(38)41)44-39(42(34-19-10-6-11-20-34)35-21-12-7-13-22-35)29-33(3)30-40(44)43(36-23-14-8-15-24-36)37-25-16-9-17-26-37/h6-32,42-43H,4-5H2,1-3H3/q+1.
What are the key properties of 2-(2,6-dibenzhydryl-4-methylphenyl)-N,N-diethylimidazo[1,5-a]pyridin-2-ium-5-amine?
2-(2,6-dibenzhydryl-4-methylphenyl)-N,N-diethylimidazo[1,5-a]pyridin-2-ium-5-amine has a molecular weight of 612.84 g/mol, XLogP of 9.73, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dibenzhydryl-4-methylphenyl)-N,N-diethylimidazo[1,5-a]pyridin-2-ium-5-amine is sourced from PubChem (CID 168956458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).