7-tert-butyl-1-methoxynaphthalene;6-tert-butyl-1-oxidoquinolin-1-ium;4-tert-butylquinoline;tridecakis(2,2-dimethylpropane);ethane;isoquinoline;1,5-naphthyridine;bis(1,6-naphthyridine);1,7-naphthyridine;1,8-naphthyridine;quinazoline;quinoline;quinoxaline

C227H323N23O2 — CID 157282671

About 7-tert-butyl-1-methoxynaphthalene;6-tert-butyl-1-oxidoquinolin-1-ium;4-tert-butylquinoline;tridecakis(2,2-dimethylpropane);ethane;isoquinoline;1,5-naphthyridine;bis(1,6-naphthyridine);1,7-naphthyridine;1,8-naphthyridine;quinazoline;quinoline;quinoxaline

7-tert-butyl-1-methoxynaphthalene;6-tert-butyl-1-oxidoquinolin-1-ium;4-tert-butylquinoline;tridecakis(2,2-dimethylpropane);ethane;isoquinoline;1,5-naphthyridine;bis(1,6-naphthyridine);1,7-naphthyridine;1,8-naphthyridine;quinazoline;quinoline;quinoxaline (PubChem CID 157282671) has the molecular formula C227H323N23O2 and a molecular weight of 3406.24 g/mol. Its IUPAC name is 7-tert-butyl-1-methoxynaphthalene;6-tert-butyl-1-oxidoquinolin-1-ium;4-tert-butylquinoline;tridecakis(2,2-dimethylpropane);ethane;isoquinoline;1,5-naphthyridine;bis(1,6-naphthyridine);1,7-naphthyridine;1,8-naphthyridine;quinazoline;quinoline;quinoxaline.

Molecular Properties

• Compound Name: 7-tert-butyl-1-methoxynaphthalene;6-tert-butyl-1-oxidoquinolin-1-ium;4-tert-butylquinoline;tridecakis(2,2-dimethylpropane);ethane;isoquinoline;1,5-naphthyridine;bis(1,6-naphthyridine);1,7-naphthyridine;1,8-naphthyridine;quinazoline;quinoline;quinoxaline
• PubChem CID: 157282671
• Molecular Formula: C227H323N23O2
• Molecular Weight: 3406.24 g/mol
• Exact Mass: 3403.59
• IUPAC Name: 7-tert-butyl-1-methoxynaphthalene;6-tert-butyl-1-oxidoquinolin-1-ium;4-tert-butylquinoline;tridecakis(2,2-dimethylpropane);ethane;isoquinoline;1,5-naphthyridine;bis(1,6-naphthyridine);1,7-naphthyridine;1,8-naphthyridine;quinazoline;quinoline;quinoxaline
• SMILES: CC.CC.CC.CC.CC.CC.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccc2c(ccc[n+]2[O-])c1.CC(C)(C)c1ccnc2ccccc12.COc1cccc2ccc(C(C)(C)C)cc12.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1cnc2cccnc2c1.c1cnc2ccncc2c1.c1cnc2ccncc2c1.c1cnc2cnccc2c1.c1cnc2ncccc2c1
• InChI: InChI=1S/C15H18O.C13H15NO.C13H15N.5C9H7N.8C8H6N2.13C5H12.6C2H6/c1-15(2,3)12-9-8-11-6-5-7-14(16-4)13(11)10-12;1-13(2,3)11-6-7-12-10(9-11)5-4-8-14(12)15;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;2*1-2-6-9-8(4-1)5-3-7-10-9;3*1-2-4-9-7-10-6-5-8(9)3-1;1-3-7-8(9-5-1)4-2-6-10-7;1-3-7-4-2-6-10-8(7)9-5-1;2*1-2-7-6-9-5-3-8(7)10-4-1;1-2-7-3-5-9-6-8(7)10-4-1;1-2-4-8-7(3-1)5-9-6-10-8;2*1-2-4-8-7(3-1)9-5-6-10-8;13*1-5(2,3)4;6*1-2/h5-10H,1-4H3;4-9H,1-3H3;4-9H,1-3H3;5*1-7H;8*1-6H;13*1-4H3;6*1-2H3
• InChIKey: AZVRQJJSJHNMLD-UHFFFAOYSA-N
• XLogP: 67.50
• TPSA: 319.75 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 1
• Heavy Atoms: 252
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3406.24
LogP ≤ 5	67.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1-methoxynaphthalene;6-tert-butyl-1-oxidoquinolin-1-ium;4-tert-butylquinoline;tridecakis(2,2-dimethylpropane);ethane;isoquinoline;1,5-naphthyridine;bis(1,6-naphthyridine);1,7-naphthyridine;1,8-naphthyridine;quinazoline;quinoline;quinoxaline?

The IUPAC name of 7-tert-butyl-1-methoxynaphthalene;6-tert-butyl-1-oxidoquinolin-1-ium;4-tert-butylquinoline;tridecakis(2,2-dimethylpropane);ethane;isoquinoline;1,5-naphthyridine;bis(1,6-naphthyridine);1,7-naphthyridine;1,8-naphthyridine;quinazoline;quinoline;quinoxaline (CID 157282671) is 7-tert-butyl-1-methoxynaphthalene;6-tert-butyl-1-oxidoquinolin-1-ium;4-tert-butylquinoline;tridecakis(2,2-dimethylpropane);ethane;isoquinoline;1,5-naphthyridine;bis(1,6-naphthyridine);1,7-naphthyridine;1,8-naphthyridine;quinazoline;quinoline;quinoxaline.

What is the SMILES notation for 7-tert-butyl-1-methoxynaphthalene;6-tert-butyl-1-oxidoquinolin-1-ium;4-tert-butylquinoline;tridecakis(2,2-dimethylpropane);ethane;isoquinoline;1,5-naphthyridine;bis(1,6-naphthyridine);1,7-naphthyridine;1,8-naphthyridine;quinazoline;quinoline;quinoxaline?

The canonical SMILES for 7-tert-butyl-1-methoxynaphthalene;6-tert-butyl-1-oxidoquinolin-1-ium;4-tert-butylquinoline;tridecakis(2,2-dimethylpropane);ethane;isoquinoline;1,5-naphthyridine;bis(1,6-naphthyridine);1,7-naphthyridine;1,8-naphthyridine;quinazoline;quinoline;quinoxaline is CC.CC.CC.CC.CC.CC.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccc2c(ccc[n+]2[O-])c1.CC(C)(C)c1ccnc2ccccc12.COc1cccc2ccc(C(C)(C)C)cc12.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1cnc2cccnc2c1.c1cnc2ccncc2c1.c1cnc2ccncc2c1.c1cnc2cnccc2c1.c1cnc2ncccc2c1.

What is the InChIKey of 7-tert-butyl-1-methoxynaphthalene;6-tert-butyl-1-oxidoquinolin-1-ium;4-tert-butylquinoline;tridecakis(2,2-dimethylpropane);ethane;isoquinoline;1,5-naphthyridine;bis(1,6-naphthyridine);1,7-naphthyridine;1,8-naphthyridine;quinazoline;quinoline;quinoxaline?

The InChIKey is AZVRQJJSJHNMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O.C13H15NO.C13H15N.5C9H7N.8C8H6N2.13C5H12.6C2H6/c1-15(2,3)12-9-8-11-6-5-7-14(16-4)13(11)10-12;1-13(2,3)11-6-7-12-10(9-11)5-4-8-14(12)15;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;2*1-2-6-9-8(4-1)5-3-7-10-9;3*1-2-4-9-7-10-6-5-8(9)3-1;1-3-7-8(9-5-1)4-2-6-10-7;1-3-7-4-2-6-10-8(7)9-5-1;2*1-2-7-6-9-5-3-8(7)10-4-1;1-2-7-3-5-9-6-8(7)10-4-1;1-2-4-8-7(3-1)5-9-6-10-8;2*1-2-4-8-7(3-1)9-5-6-10-8;13*1-5(2,3)4;6*1-2/h5-10H,1-4H3;4-9H,1-3H3;4-9H,1-3H3;5*1-7H;8*1-6H;13*1-4H3;6*1-2H3.

What are the key properties of 7-tert-butyl-1-methoxynaphthalene;6-tert-butyl-1-oxidoquinolin-1-ium;4-tert-butylquinoline;tridecakis(2,2-dimethylpropane);ethane;isoquinoline;1,5-naphthyridine;bis(1,6-naphthyridine);1,7-naphthyridine;1,8-naphthyridine;quinazoline;quinoline;quinoxaline?

7-tert-butyl-1-methoxynaphthalene;6-tert-butyl-1-oxidoquinolin-1-ium;4-tert-butylquinoline;tridecakis(2,2-dimethylpropane);ethane;isoquinoline;1,5-naphthyridine;bis(1,6-naphthyridine);1,7-naphthyridine;1,8-naphthyridine;quinazoline;quinoline;quinoxaline has a molecular weight of 3406.24 g/mol, XLogP of 67.50, 1 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-1-methoxynaphthalene;6-tert-butyl-1-oxidoquinolin-1-ium;4-tert-butylquinoline;tridecakis(2,2-dimethylpropane);ethane;isoquinoline;1,5-naphthyridine;bis(1,6-naphthyridine);1,7-naphthyridine;1,8-naphthyridine;quinazoline;quinoline;quinoxaline is sourced from PubChem (CID 157282671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).