2-[4-[3-(3,5-dimethylphenyl)-2-methylpropyl]-2-ethyl-3-methylphenyl]-N-ethenylethanamine;ethane;ethene;6-ethenyl-2-methylnon-1-ene

C43H73N — CID 155697648

About 2-[4-[3-(3,5-dimethylphenyl)-2-methylpropyl]-2-ethyl-3-methylphenyl]-N-ethenylethanamine;ethane;ethene;6-ethenyl-2-methylnon-1-ene

2-[4-[3-(3,5-dimethylphenyl)-2-methylpropyl]-2-ethyl-3-methylphenyl]-N-ethenylethanamine;ethane;ethene;6-ethenyl-2-methylnon-1-ene (PubChem CID 155697648) has the molecular formula C43H73N and a molecular weight of 604.06 g/mol. Its IUPAC name is 2-[4-[3-(3,5-dimethylphenyl)-2-methylpropyl]-2-ethyl-3-methylphenyl]-N-ethenylethanamine;ethane;ethene;6-ethenyl-2-methylnon-1-ene.

Molecular Properties

• Compound Name: 2-[4-[3-(3,5-dimethylphenyl)-2-methylpropyl]-2-ethyl-3-methylphenyl]-N-ethenylethanamine;ethane;ethene;6-ethenyl-2-methylnon-1-ene
• PubChem CID: 155697648
• Molecular Formula: C43H73N
• Molecular Weight: 604.06 g/mol
• Exact Mass: 603.57
• IUPAC Name: 2-[4-[3-(3,5-dimethylphenyl)-2-methylpropyl]-2-ethyl-3-methylphenyl]-N-ethenylethanamine;ethane;ethene;6-ethenyl-2-methylnon-1-ene
• SMILES: C=C.C=CC(CCC)CCCC(=C)C.C=CNCCc1ccc(CC(C)Cc2cc(C)cc(C)c2)c(C)c1CC.CC.CC
• InChI: InChI=1S/C25H35N.C12H22.2C2H6.C2H4/c1-7-25-21(6)24(10-9-23(25)11-12-26-8-2)17-20(5)16-22-14-18(3)13-19(4)15-22;1-5-8-12(6-2)10-7-9-11(3)4;3*1-2/h8-10,13-15,20,26H,2,7,11-12,16-17H2,1,3-6H3;6,12H,2-3,5,7-10H2,1,4H3;2*1-2H3;1-2H2
• InChIKey: MCUPCONBAHTTRR-UHFFFAOYSA-N
• XLogP: 13.06
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.06
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3,5-dimethylphenyl)-2-methylpropyl]-2-ethyl-3-methylphenyl]-N-ethenylethanamine;ethane;ethene;6-ethenyl-2-methylnon-1-ene?

The IUPAC name of 2-[4-[3-(3,5-dimethylphenyl)-2-methylpropyl]-2-ethyl-3-methylphenyl]-N-ethenylethanamine;ethane;ethene;6-ethenyl-2-methylnon-1-ene (CID 155697648) is 2-[4-[3-(3,5-dimethylphenyl)-2-methylpropyl]-2-ethyl-3-methylphenyl]-N-ethenylethanamine;ethane;ethene;6-ethenyl-2-methylnon-1-ene.

What is the SMILES notation for 2-[4-[3-(3,5-dimethylphenyl)-2-methylpropyl]-2-ethyl-3-methylphenyl]-N-ethenylethanamine;ethane;ethene;6-ethenyl-2-methylnon-1-ene?

The canonical SMILES for 2-[4-[3-(3,5-dimethylphenyl)-2-methylpropyl]-2-ethyl-3-methylphenyl]-N-ethenylethanamine;ethane;ethene;6-ethenyl-2-methylnon-1-ene is C=C.C=CC(CCC)CCCC(=C)C.C=CNCCc1ccc(CC(C)Cc2cc(C)cc(C)c2)c(C)c1CC.CC.CC.

What is the InChIKey of 2-[4-[3-(3,5-dimethylphenyl)-2-methylpropyl]-2-ethyl-3-methylphenyl]-N-ethenylethanamine;ethane;ethene;6-ethenyl-2-methylnon-1-ene?

The InChIKey is MCUPCONBAHTTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N.C12H22.2C2H6.C2H4/c1-7-25-21(6)24(10-9-23(25)11-12-26-8-2)17-20(5)16-22-14-18(3)13-19(4)15-22;1-5-8-12(6-2)10-7-9-11(3)4;3*1-2/h8-10,13-15,20,26H,2,7,11-12,16-17H2,1,3-6H3;6,12H,2-3,5,7-10H2,1,4H3;2*1-2H3;1-2H2.

What are the key properties of 2-[4-[3-(3,5-dimethylphenyl)-2-methylpropyl]-2-ethyl-3-methylphenyl]-N-ethenylethanamine;ethane;ethene;6-ethenyl-2-methylnon-1-ene?

2-[4-[3-(3,5-dimethylphenyl)-2-methylpropyl]-2-ethyl-3-methylphenyl]-N-ethenylethanamine;ethane;ethene;6-ethenyl-2-methylnon-1-ene has a molecular weight of 604.06 g/mol, XLogP of 13.06, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(3,5-dimethylphenyl)-2-methylpropyl]-2-ethyl-3-methylphenyl]-N-ethenylethanamine;ethane;ethene;6-ethenyl-2-methylnon-1-ene is sourced from PubChem (CID 155697648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).