2-butyl-3-ethenyl-4-[1-[[(3Z,5Z)-7-ethenylimino-2-fluoro-6-methylnona-3,5-dien-5-yl]amino]ethenyl]-2-ethyl-5-methyl-1-propylcyclopent-3-en-1-amine

C31H50FN3 — CID 130242888

About 2-butyl-3-ethenyl-4-[1-[[(3Z,5Z)-7-ethenylimino-2-fluoro-6-methylnona-3,5-dien-5-yl]amino]ethenyl]-2-ethyl-5-methyl-1-propylcyclopent-3-en-1-amine

2-butyl-3-ethenyl-4-[1-[[(3Z,5Z)-7-ethenylimino-2-fluoro-6-methylnona-3,5-dien-5-yl]amino]ethenyl]-2-ethyl-5-methyl-1-propylcyclopent-3-en-1-amine (PubChem CID 130242888) has the molecular formula C31H50FN3 and a molecular weight of 483.76 g/mol. Its IUPAC name is 2-butyl-3-ethenyl-4-[1-[[(3Z,5Z)-7-ethenylimino-2-fluoro-6-methylnona-3,5-dien-5-yl]amino]ethenyl]-2-ethyl-5-methyl-1-propylcyclopent-3-en-1-amine.

Molecular Properties

• Compound Name: 2-butyl-3-ethenyl-4-[1-[[(3Z,5Z)-7-ethenylimino-2-fluoro-6-methylnona-3,5-dien-5-yl]amino]ethenyl]-2-ethyl-5-methyl-1-propylcyclopent-3-en-1-amine
• PubChem CID: 130242888
• Molecular Formula: C31H50FN3
• Molecular Weight: 483.76 g/mol
• Exact Mass: 483.40
• IUPAC Name: 2-butyl-3-ethenyl-4-[1-[[(3Z,5Z)-7-ethenylimino-2-fluoro-6-methylnona-3,5-dien-5-yl]amino]ethenyl]-2-ethyl-5-methyl-1-propylcyclopent-3-en-1-amine
• SMILES: C=C/N=C(CC)/C(C)=C(/C=C\C(C)F)NC(=C)C1=C(C=C)C(CC)(CCCC)C(N)(CCC)C1C
• InChI: InChI=1S/C31H50FN3/c1-11-17-21-30(15-5)26(13-3)29(24(9)31(30,33)20-12-2)25(10)35-28(19-18-22(7)32)23(8)27(14-4)34-16-6/h13,16,18-19,22,24,35H,3,6,10-12,14-15,17,20-21,33H2,1-2,4-5,7-9H3/b19-18-,28-23-,34-27+
• InChIKey: MGENDPOMEXMDSC-YKEBIRIVSA-N
• XLogP: 8.49
• TPSA: 50.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.76
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-ethenyl-4-[1-[[(3Z,5Z)-7-ethenylimino-2-fluoro-6-methylnona-3,5-dien-5-yl]amino]ethenyl]-2-ethyl-5-methyl-1-propylcyclopent-3-en-1-amine?

The IUPAC name of 2-butyl-3-ethenyl-4-[1-[[(3Z,5Z)-7-ethenylimino-2-fluoro-6-methylnona-3,5-dien-5-yl]amino]ethenyl]-2-ethyl-5-methyl-1-propylcyclopent-3-en-1-amine (CID 130242888) is 2-butyl-3-ethenyl-4-[1-[[(3Z,5Z)-7-ethenylimino-2-fluoro-6-methylnona-3,5-dien-5-yl]amino]ethenyl]-2-ethyl-5-methyl-1-propylcyclopent-3-en-1-amine.

What is the SMILES notation for 2-butyl-3-ethenyl-4-[1-[[(3Z,5Z)-7-ethenylimino-2-fluoro-6-methylnona-3,5-dien-5-yl]amino]ethenyl]-2-ethyl-5-methyl-1-propylcyclopent-3-en-1-amine?

The canonical SMILES for 2-butyl-3-ethenyl-4-[1-[[(3Z,5Z)-7-ethenylimino-2-fluoro-6-methylnona-3,5-dien-5-yl]amino]ethenyl]-2-ethyl-5-methyl-1-propylcyclopent-3-en-1-amine is C=C/N=C(CC)/C(C)=C(/C=C\C(C)F)NC(=C)C1=C(C=C)C(CC)(CCCC)C(N)(CCC)C1C.

What is the InChIKey of 2-butyl-3-ethenyl-4-[1-[[(3Z,5Z)-7-ethenylimino-2-fluoro-6-methylnona-3,5-dien-5-yl]amino]ethenyl]-2-ethyl-5-methyl-1-propylcyclopent-3-en-1-amine?

The InChIKey is MGENDPOMEXMDSC-YKEBIRIVSA-N. The full InChI is InChI=1S/C31H50FN3/c1-11-17-21-30(15-5)26(13-3)29(24(9)31(30,33)20-12-2)25(10)35-28(19-18-22(7)32)23(8)27(14-4)34-16-6/h13,16,18-19,22,24,35H,3,6,10-12,14-15,17,20-21,33H2,1-2,4-5,7-9H3/b19-18-,28-23-,34-27+.

What are the key properties of 2-butyl-3-ethenyl-4-[1-[[(3Z,5Z)-7-ethenylimino-2-fluoro-6-methylnona-3,5-dien-5-yl]amino]ethenyl]-2-ethyl-5-methyl-1-propylcyclopent-3-en-1-amine?

2-butyl-3-ethenyl-4-[1-[[(3Z,5Z)-7-ethenylimino-2-fluoro-6-methylnona-3,5-dien-5-yl]amino]ethenyl]-2-ethyl-5-methyl-1-propylcyclopent-3-en-1-amine has a molecular weight of 483.76 g/mol, XLogP of 8.49, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-3-ethenyl-4-[1-[[(3Z,5Z)-7-ethenylimino-2-fluoro-6-methylnona-3,5-dien-5-yl]amino]ethenyl]-2-ethyl-5-methyl-1-propylcyclopent-3-en-1-amine is sourced from PubChem (CID 130242888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).