N-[1-[2-[3-(6-cyclopropyl-2-methylocta-1,3-dien-3-yl)-5-ethenylidene-6-ethylundeca-8,9-dienyl]cyclooct-2-en-7-yn-1-yl]ethyl]methanimine

C38H55N — CID 123839451

About N-[1-[2-[3-(6-cyclopropyl-2-methylocta-1,3-dien-3-yl)-5-ethenylidene-6-ethylundeca-8,9-dienyl]cyclooct-2-en-7-yn-1-yl]ethyl]methanimine

N-[1-[2-[3-(6-cyclopropyl-2-methylocta-1,3-dien-3-yl)-5-ethenylidene-6-ethylundeca-8,9-dienyl]cyclooct-2-en-7-yn-1-yl]ethyl]methanimine (PubChem CID 123839451) has the molecular formula C38H55N and a molecular weight of 525.87 g/mol. Its IUPAC name is N-[1-[2-[3-(6-cyclopropyl-2-methylocta-1,3-dien-3-yl)-5-ethenylidene-6-ethylundeca-8,9-dienyl]cyclooct-2-en-7-yn-1-yl]ethyl]methanimine.

Molecular Properties

• Compound Name: N-[1-[2-[3-(6-cyclopropyl-2-methylocta-1,3-dien-3-yl)-5-ethenylidene-6-ethylundeca-8,9-dienyl]cyclooct-2-en-7-yn-1-yl]ethyl]methanimine
• PubChem CID: 123839451
• Molecular Formula: C38H55N
• Molecular Weight: 525.87 g/mol
• Exact Mass: 525.43
• IUPAC Name: N-[1-[2-[3-(6-cyclopropyl-2-methylocta-1,3-dien-3-yl)-5-ethenylidene-6-ethylundeca-8,9-dienyl]cyclooct-2-en-7-yn-1-yl]ethyl]methanimine
• SMILES: C=C=C(CC(CCC1=CCCCC#CC1C(C)N=C)C(=CCC(CC)C1CC1)C(=C)C)C(CC)CC=C=CC
• InChI: InChI=1S/C38H55N/c1-9-13-16-19-31(10-2)33(12-4)28-36(37(29(5)6)27-26-32(11-3)34-22-23-34)25-24-35-20-17-14-15-18-21-38(35)30(7)39-8/h9,16,20,27,30-32,34,36,38H,4-5,8,10-11,14-15,17,19,22-26,28H2,1-3,6-7H3
• InChIKey: JMAAQAYVGNOVSB-UHFFFAOYSA-N
• XLogP: 10.78
• TPSA: 12.36 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.87
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[3-(6-cyclopropyl-2-methylocta-1,3-dien-3-yl)-5-ethenylidene-6-ethylundeca-8,9-dienyl]cyclooct-2-en-7-yn-1-yl]ethyl]methanimine?

The IUPAC name of N-[1-[2-[3-(6-cyclopropyl-2-methylocta-1,3-dien-3-yl)-5-ethenylidene-6-ethylundeca-8,9-dienyl]cyclooct-2-en-7-yn-1-yl]ethyl]methanimine (CID 123839451) is N-[1-[2-[3-(6-cyclopropyl-2-methylocta-1,3-dien-3-yl)-5-ethenylidene-6-ethylundeca-8,9-dienyl]cyclooct-2-en-7-yn-1-yl]ethyl]methanimine.

What is the SMILES notation for N-[1-[2-[3-(6-cyclopropyl-2-methylocta-1,3-dien-3-yl)-5-ethenylidene-6-ethylundeca-8,9-dienyl]cyclooct-2-en-7-yn-1-yl]ethyl]methanimine?

The canonical SMILES for N-[1-[2-[3-(6-cyclopropyl-2-methylocta-1,3-dien-3-yl)-5-ethenylidene-6-ethylundeca-8,9-dienyl]cyclooct-2-en-7-yn-1-yl]ethyl]methanimine is C=C=C(CC(CCC1=CCCCC#CC1C(C)N=C)C(=CCC(CC)C1CC1)C(=C)C)C(CC)CC=C=CC.

What is the InChIKey of N-[1-[2-[3-(6-cyclopropyl-2-methylocta-1,3-dien-3-yl)-5-ethenylidene-6-ethylundeca-8,9-dienyl]cyclooct-2-en-7-yn-1-yl]ethyl]methanimine?

The InChIKey is JMAAQAYVGNOVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55N/c1-9-13-16-19-31(10-2)33(12-4)28-36(37(29(5)6)27-26-32(11-3)34-22-23-34)25-24-35-20-17-14-15-18-21-38(35)30(7)39-8/h9,16,20,27,30-32,34,36,38H,4-5,8,10-11,14-15,17,19,22-26,28H2,1-3,6-7H3.

What are the key properties of N-[1-[2-[3-(6-cyclopropyl-2-methylocta-1,3-dien-3-yl)-5-ethenylidene-6-ethylundeca-8,9-dienyl]cyclooct-2-en-7-yn-1-yl]ethyl]methanimine?

N-[1-[2-[3-(6-cyclopropyl-2-methylocta-1,3-dien-3-yl)-5-ethenylidene-6-ethylundeca-8,9-dienyl]cyclooct-2-en-7-yn-1-yl]ethyl]methanimine has a molecular weight of 525.87 g/mol, XLogP of 10.78, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[3-(6-cyclopropyl-2-methylocta-1,3-dien-3-yl)-5-ethenylidene-6-ethylundeca-8,9-dienyl]cyclooct-2-en-7-yn-1-yl]ethyl]methanimine is sourced from PubChem (CID 123839451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).