4,4'-dimethyl-6-[[7-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]methyl]spiro[6H-benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]

C46H42N3+3 — CID 91563604

About 4,4'-dimethyl-6-[[7-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]methyl]spiro[6H-benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]

4,4'-dimethyl-6-[[7-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]methyl]spiro[6H-benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium] (PubChem CID 91563604) has the molecular formula C46H42N3+3 and a molecular weight of 636.86 g/mol. Its IUPAC name is 4,4'-dimethyl-6-[[7-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]methyl]spiro[6H-benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium].

Molecular Properties

• Compound Name: 4,4'-dimethyl-6-[[7-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]methyl]spiro[6H-benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]
• PubChem CID: 91563604
• Molecular Formula: C46H42N3+3
• Molecular Weight: 636.86 g/mol
• Exact Mass: 636.34
• IUPAC Name: 4,4'-dimethyl-6-[[7-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]methyl]spiro[6H-benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]
• SMILES: Cc1cc(C)c(C)c(-c2c3cc(C)ccc3cc[n+]2CC2[n+]3c(C)cccc3-c3ccccc3C23c2ccccc2-c2cccc(C)[n+]23)c1
• InChI: InChI=1S/C46H42N3/c1-29-21-22-35-23-24-47(45(39(35)26-29)38-27-30(2)25-31(3)34(38)6)28-44-46(40-17-9-7-15-36(40)42-19-11-13-32(4)48(42)44)41-18-10-8-16-37(41)43-20-12-14-33(5)49(43)46/h7-27,44H,28H2,1-6H3/q+3
• InChIKey: BUKMDAPIUOCYKU-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 11.64 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.86
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4'-dimethyl-6-[[7-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]methyl]spiro[6H-benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]?

The IUPAC name of 4,4'-dimethyl-6-[[7-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]methyl]spiro[6H-benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium] (CID 91563604) is 4,4'-dimethyl-6-[[7-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]methyl]spiro[6H-benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium].

What is the SMILES notation for 4,4'-dimethyl-6-[[7-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]methyl]spiro[6H-benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]?

The canonical SMILES for 4,4'-dimethyl-6-[[7-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]methyl]spiro[6H-benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium] is Cc1cc(C)c(C)c(-c2c3cc(C)ccc3cc[n+]2CC2[n+]3c(C)cccc3-c3ccccc3C23c2ccccc2-c2cccc(C)[n+]23)c1.

What is the InChIKey of 4,4'-dimethyl-6-[[7-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]methyl]spiro[6H-benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]?

The InChIKey is BUKMDAPIUOCYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N3/c1-29-21-22-35-23-24-47(45(39(35)26-29)38-27-30(2)25-31(3)34(38)6)28-44-46(40-17-9-7-15-36(40)42-19-11-13-32(4)48(42)44)41-18-10-8-16-37(41)43-20-12-14-33(5)49(43)46/h7-27,44H,28H2,1-6H3/q+3.

What are the key properties of 4,4'-dimethyl-6-[[7-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]methyl]spiro[6H-benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]?

4,4'-dimethyl-6-[[7-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]methyl]spiro[6H-benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium] has a molecular weight of 636.86 g/mol, XLogP of 8.91, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4'-dimethyl-6-[[7-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]methyl]spiro[6H-benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium] is sourced from PubChem (CID 91563604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).