ethane;1-methylisoquinoline;2-methylpyrazine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;4-methylquinoline;2-methyl-1,3,5-triazine

C66H102N14 — CID 159290703

About ethane;1-methylisoquinoline;2-methylpyrazine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;4-methylquinoline;2-methyl-1,3,5-triazine

ethane;1-methylisoquinoline;2-methylpyrazine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;4-methylquinoline;2-methyl-1,3,5-triazine (PubChem CID 159290703) has the molecular formula C66H102N14 and a molecular weight of 1091.64 g/mol. Its IUPAC name is ethane;1-methylisoquinoline;2-methylpyrazine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;4-methylquinoline;2-methyl-1,3,5-triazine.

Molecular Properties

• Compound Name: ethane;1-methylisoquinoline;2-methylpyrazine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;4-methylquinoline;2-methyl-1,3,5-triazine
• PubChem CID: 159290703
• Molecular Formula: C66H102N14
• Molecular Weight: 1091.64 g/mol
• Exact Mass: 1090.84
• IUPAC Name: ethane;1-methylisoquinoline;2-methylpyrazine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;4-methylquinoline;2-methyl-1,3,5-triazine
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.Cc1cccnc1.Cc1ccnc2ccccc12.Cc1ccncn1.Cc1cnccn1.Cc1cncnc1.Cc1nccc2ccccc12.Cc1ncccn1.Cc1ncncn1
• InChI: InChI=1S/2C10H9N.C6H7N.4C5H6N2.C4H5N3.8C2H6/c1-8-10-5-3-2-4-9(10)6-7-11-8;1-8-6-7-11-10-5-3-2-4-9(8)10;1-6-3-2-4-7-5-6;1-5-2-6-4-7-3-5;1-5-4-6-2-3-7-5;1-5-2-3-6-4-7-5;1-5-6-3-2-4-7-5;1-4-6-2-5-3-7-4;8*1-2/h2*2-7H,1H3;2-5H,1H3;4*2-4H,1H3;2-3H,1H3;8*1-2H3
• InChIKey: LABSMMHLFNIXRA-UHFFFAOYSA-N
• XLogP: 18.01
• TPSA: 180.46 Ų
• H-Bond Acceptors: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.64
LogP ≤ 5	18.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of ethane;1-methylisoquinoline;2-methylpyrazine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;4-methylquinoline;2-methyl-1,3,5-triazine?

The IUPAC name of ethane;1-methylisoquinoline;2-methylpyrazine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;4-methylquinoline;2-methyl-1,3,5-triazine (CID 159290703) is ethane;1-methylisoquinoline;2-methylpyrazine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;4-methylquinoline;2-methyl-1,3,5-triazine.

What is the SMILES notation for ethane;1-methylisoquinoline;2-methylpyrazine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;4-methylquinoline;2-methyl-1,3,5-triazine?

The canonical SMILES for ethane;1-methylisoquinoline;2-methylpyrazine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;4-methylquinoline;2-methyl-1,3,5-triazine is CC.CC.CC.CC.CC.CC.CC.CC.Cc1cccnc1.Cc1ccnc2ccccc12.Cc1ccncn1.Cc1cnccn1.Cc1cncnc1.Cc1nccc2ccccc12.Cc1ncccn1.Cc1ncncn1.

What is the InChIKey of ethane;1-methylisoquinoline;2-methylpyrazine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;4-methylquinoline;2-methyl-1,3,5-triazine?

The InChIKey is LABSMMHLFNIXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H9N.C6H7N.4C5H6N2.C4H5N3.8C2H6/c1-8-10-5-3-2-4-9(10)6-7-11-8;1-8-6-7-11-10-5-3-2-4-9(8)10;1-6-3-2-4-7-5-6;1-5-2-6-4-7-3-5;1-5-4-6-2-3-7-5;1-5-2-3-6-4-7-5;1-5-6-3-2-4-7-5;1-4-6-2-5-3-7-4;8*1-2/h2*2-7H,1H3;2-5H,1H3;4*2-4H,1H3;2-3H,1H3;8*1-2H3.

What are the key properties of ethane;1-methylisoquinoline;2-methylpyrazine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;4-methylquinoline;2-methyl-1,3,5-triazine?

ethane;1-methylisoquinoline;2-methylpyrazine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;4-methylquinoline;2-methyl-1,3,5-triazine has a molecular weight of 1091.64 g/mol, XLogP of 18.01, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-methylisoquinoline;2-methylpyrazine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;4-methylquinoline;2-methyl-1,3,5-triazine is sourced from PubChem (CID 159290703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).