4-[5-[[1-(3,3-dimethylcyclopropen-1-yl)-4,8-dimethylnonan-5-yl]amino]-2,3-dimethylheptyl]-2,5-dimethylpyrrolidin-3-amine

C31H61N3 — CID 139418193

About 4-[5-[[1-(3,3-dimethylcyclopropen-1-yl)-4,8-dimethylnonan-5-yl]amino]-2,3-dimethylheptyl]-2,5-dimethylpyrrolidin-3-amine

4-[5-[[1-(3,3-dimethylcyclopropen-1-yl)-4,8-dimethylnonan-5-yl]amino]-2,3-dimethylheptyl]-2,5-dimethylpyrrolidin-3-amine (PubChem CID 139418193) has the molecular formula C31H61N3 and a molecular weight of 475.85 g/mol. Its IUPAC name is 4-[5-[[1-(3,3-dimethylcyclopropen-1-yl)-4,8-dimethylnonan-5-yl]amino]-2,3-dimethylheptyl]-2,5-dimethylpyrrolidin-3-amine.

Molecular Properties

• Compound Name: 4-[5-[[1-(3,3-dimethylcyclopropen-1-yl)-4,8-dimethylnonan-5-yl]amino]-2,3-dimethylheptyl]-2,5-dimethylpyrrolidin-3-amine
• PubChem CID: 139418193
• Molecular Formula: C31H61N3
• Molecular Weight: 475.85 g/mol
• Exact Mass: 475.49
• IUPAC Name: 4-[5-[[1-(3,3-dimethylcyclopropen-1-yl)-4,8-dimethylnonan-5-yl]amino]-2,3-dimethylheptyl]-2,5-dimethylpyrrolidin-3-amine
• SMILES: CCC(CC(C)C(C)CC1C(C)NC(C)C1N)NC(CCC(C)C)C(C)CCCC1=CC1(C)C
• InChI: InChI=1S/C31H61N3/c1-11-27(17-22(5)23(6)18-28-24(7)33-25(8)30(28)32)34-29(16-15-20(2)3)21(4)13-12-14-26-19-31(26,9)10/h19-25,27-30,33-34H,11-18,32H2,1-10H3
• InChIKey: HJAVJQKIVZXPFL-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 50.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.85
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[1-(3,3-dimethylcyclopropen-1-yl)-4,8-dimethylnonan-5-yl]amino]-2,3-dimethylheptyl]-2,5-dimethylpyrrolidin-3-amine?

The IUPAC name of 4-[5-[[1-(3,3-dimethylcyclopropen-1-yl)-4,8-dimethylnonan-5-yl]amino]-2,3-dimethylheptyl]-2,5-dimethylpyrrolidin-3-amine (CID 139418193) is 4-[5-[[1-(3,3-dimethylcyclopropen-1-yl)-4,8-dimethylnonan-5-yl]amino]-2,3-dimethylheptyl]-2,5-dimethylpyrrolidin-3-amine.

What is the SMILES notation for 4-[5-[[1-(3,3-dimethylcyclopropen-1-yl)-4,8-dimethylnonan-5-yl]amino]-2,3-dimethylheptyl]-2,5-dimethylpyrrolidin-3-amine?

The canonical SMILES for 4-[5-[[1-(3,3-dimethylcyclopropen-1-yl)-4,8-dimethylnonan-5-yl]amino]-2,3-dimethylheptyl]-2,5-dimethylpyrrolidin-3-amine is CCC(CC(C)C(C)CC1C(C)NC(C)C1N)NC(CCC(C)C)C(C)CCCC1=CC1(C)C.

What is the InChIKey of 4-[5-[[1-(3,3-dimethylcyclopropen-1-yl)-4,8-dimethylnonan-5-yl]amino]-2,3-dimethylheptyl]-2,5-dimethylpyrrolidin-3-amine?

The InChIKey is HJAVJQKIVZXPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61N3/c1-11-27(17-22(5)23(6)18-28-24(7)33-25(8)30(28)32)34-29(16-15-20(2)3)21(4)13-12-14-26-19-31(26,9)10/h19-25,27-30,33-34H,11-18,32H2,1-10H3.

What are the key properties of 4-[5-[[1-(3,3-dimethylcyclopropen-1-yl)-4,8-dimethylnonan-5-yl]amino]-2,3-dimethylheptyl]-2,5-dimethylpyrrolidin-3-amine?

4-[5-[[1-(3,3-dimethylcyclopropen-1-yl)-4,8-dimethylnonan-5-yl]amino]-2,3-dimethylheptyl]-2,5-dimethylpyrrolidin-3-amine has a molecular weight of 475.85 g/mol, XLogP of 7.31, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[1-(3,3-dimethylcyclopropen-1-yl)-4,8-dimethylnonan-5-yl]amino]-2,3-dimethylheptyl]-2,5-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 139418193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).