9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-7-yl]carbazole

C37H33N2+ — CID 171458941

About 9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-7-yl]carbazole

9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-7-yl]carbazole (PubChem CID 171458941) has the molecular formula C37H33N2+ and a molecular weight of 505.69 g/mol. Its IUPAC name is 9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-7-yl]carbazole.

Molecular Properties

• Compound Name: 9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-7-yl]carbazole
• PubChem CID: 171458941
• Molecular Formula: C37H33N2+
• Molecular Weight: 505.69 g/mol
• Exact Mass: 505.26
• IUPAC Name: 9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-7-yl]carbazole
• SMILES: Cc1c(-c2ccc3ccc(-n4c5ccccc5c5ccccc54)cc3[n+]2C)cc(C(C)(C)C)c2ccccc12
• InChI: InChI=1S/C37H33N2/c1-24-27-12-6-7-13-28(27)32(37(2,3)4)23-31(24)33-21-19-25-18-20-26(22-36(25)38(33)5)39-34-16-10-8-14-29(34)30-15-9-11-17-35(30)39/h6-23H,1-5H3/q+1
• InChIKey: YSELYFZEQYVLNZ-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 8.81 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.69
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-7-yl]carbazole?

The IUPAC name of 9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-7-yl]carbazole (CID 171458941) is 9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-7-yl]carbazole.

What is the SMILES notation for 9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-7-yl]carbazole?

The canonical SMILES for 9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-7-yl]carbazole is Cc1c(-c2ccc3ccc(-n4c5ccccc5c5ccccc54)cc3[n+]2C)cc(C(C)(C)C)c2ccccc12.

What is the InChIKey of 9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-7-yl]carbazole?

The InChIKey is YSELYFZEQYVLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N2/c1-24-27-12-6-7-13-28(27)32(37(2,3)4)23-31(24)33-21-19-25-18-20-26(22-36(25)38(33)5)39-34-16-10-8-14-29(34)30-15-9-11-17-35(30)39/h6-23H,1-5H3/q+1.

What are the key properties of 9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-7-yl]carbazole?

9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-7-yl]carbazole has a molecular weight of 505.69 g/mol, XLogP of 9.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-7-yl]carbazole is sourced from PubChem (CID 171458941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).