(E)-1-N,3-N-dimethyl-2-N-[2-[1-methyl-2-[(4Z,6E)-11,11,11-trifluoro-3-methyl-8-propan-2-ylundeca-4,6-dien-6-yl]-2,3-dihydropyrrol-5-yl]propyl]-3-(3,3,4-trimethyl-2-methylidenepyrrolidin-1-yl)prop-1-ene-1,2,3-triamine

C36H62F3N5 — CID 146292245

About (E)-1-N,3-N-dimethyl-2-N-[2-[1-methyl-2-[(4Z,6E)-11,11,11-trifluoro-3-methyl-8-propan-2-ylundeca-4,6-dien-6-yl]-2,3-dihydropyrrol-5-yl]propyl]-3-(3,3,4-trimethyl-2-methylidenepyrrolidin-1-yl)prop-1-ene-1,2,3-triamine

(E)-1-N,3-N-dimethyl-2-N-[2-[1-methyl-2-[(4Z,6E)-11,11,11-trifluoro-3-methyl-8-propan-2-ylundeca-4,6-dien-6-yl]-2,3-dihydropyrrol-5-yl]propyl]-3-(3,3,4-trimethyl-2-methylidenepyrrolidin-1-yl)prop-1-ene-1,2,3-triamine (PubChem CID 146292245) has the molecular formula C36H62F3N5 and a molecular weight of 621.92 g/mol. Its IUPAC name is (E)-1-N,3-N-dimethyl-2-N-[2-[1-methyl-2-[(4Z,6E)-11,11,11-trifluoro-3-methyl-8-propan-2-ylundeca-4,6-dien-6-yl]-2,3-dihydropyrrol-5-yl]propyl]-3-(3,3,4-trimethyl-2-methylidenepyrrolidin-1-yl)prop-1-ene-1,2,3-triamine.

Molecular Properties

• Compound Name: (E)-1-N,3-N-dimethyl-2-N-[2-[1-methyl-2-[(4Z,6E)-11,11,11-trifluoro-3-methyl-8-propan-2-ylundeca-4,6-dien-6-yl]-2,3-dihydropyrrol-5-yl]propyl]-3-(3,3,4-trimethyl-2-methylidenepyrrolidin-1-yl)prop-1-ene-1,2,3-triamine
• PubChem CID: 146292245
• Molecular Formula: C36H62F3N5
• Molecular Weight: 621.92 g/mol
• Exact Mass: 621.50
• IUPAC Name: (E)-1-N,3-N-dimethyl-2-N-[2-[1-methyl-2-[(4Z,6E)-11,11,11-trifluoro-3-methyl-8-propan-2-ylundeca-4,6-dien-6-yl]-2,3-dihydropyrrol-5-yl]propyl]-3-(3,3,4-trimethyl-2-methylidenepyrrolidin-1-yl)prop-1-ene-1,2,3-triamine
• SMILES: C=C1N(C(NC)/C(=C\NC)NCC(C)C2=CCC(C(/C=C\C(C)CC)=C/C(CCC(F)(F)F)C(C)C)N2C)CC(C)C1(C)C
• InChI: InChI=1S/C36H62F3N5/c1-13-25(4)14-15-30(20-29(24(2)3)18-19-36(37,38)39)33-17-16-32(43(33)12)26(5)21-42-31(22-40-10)34(41-11)44-23-27(6)35(8,9)28(44)7/h14-16,20,22,24-27,29,33-34,40-42H,7,13,17-19,21,23H2,1-6,8-12H3/b15-14-,30-20+,31-22+
• InChIKey: UAIKOOHDGZDABT-RRUKUENRSA-N
• XLogP: 8.04
• TPSA: 42.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.92
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-N,3-N-dimethyl-2-N-[2-[1-methyl-2-[(4Z,6E)-11,11,11-trifluoro-3-methyl-8-propan-2-ylundeca-4,6-dien-6-yl]-2,3-dihydropyrrol-5-yl]propyl]-3-(3,3,4-trimethyl-2-methylidenepyrrolidin-1-yl)prop-1-ene-1,2,3-triamine?

The IUPAC name of (E)-1-N,3-N-dimethyl-2-N-[2-[1-methyl-2-[(4Z,6E)-11,11,11-trifluoro-3-methyl-8-propan-2-ylundeca-4,6-dien-6-yl]-2,3-dihydropyrrol-5-yl]propyl]-3-(3,3,4-trimethyl-2-methylidenepyrrolidin-1-yl)prop-1-ene-1,2,3-triamine (CID 146292245) is (E)-1-N,3-N-dimethyl-2-N-[2-[1-methyl-2-[(4Z,6E)-11,11,11-trifluoro-3-methyl-8-propan-2-ylundeca-4,6-dien-6-yl]-2,3-dihydropyrrol-5-yl]propyl]-3-(3,3,4-trimethyl-2-methylidenepyrrolidin-1-yl)prop-1-ene-1,2,3-triamine.

What is the SMILES notation for (E)-1-N,3-N-dimethyl-2-N-[2-[1-methyl-2-[(4Z,6E)-11,11,11-trifluoro-3-methyl-8-propan-2-ylundeca-4,6-dien-6-yl]-2,3-dihydropyrrol-5-yl]propyl]-3-(3,3,4-trimethyl-2-methylidenepyrrolidin-1-yl)prop-1-ene-1,2,3-triamine?

The canonical SMILES for (E)-1-N,3-N-dimethyl-2-N-[2-[1-methyl-2-[(4Z,6E)-11,11,11-trifluoro-3-methyl-8-propan-2-ylundeca-4,6-dien-6-yl]-2,3-dihydropyrrol-5-yl]propyl]-3-(3,3,4-trimethyl-2-methylidenepyrrolidin-1-yl)prop-1-ene-1,2,3-triamine is C=C1N(C(NC)/C(=C\NC)NCC(C)C2=CCC(C(/C=C\C(C)CC)=C/C(CCC(F)(F)F)C(C)C)N2C)CC(C)C1(C)C.

What is the InChIKey of (E)-1-N,3-N-dimethyl-2-N-[2-[1-methyl-2-[(4Z,6E)-11,11,11-trifluoro-3-methyl-8-propan-2-ylundeca-4,6-dien-6-yl]-2,3-dihydropyrrol-5-yl]propyl]-3-(3,3,4-trimethyl-2-methylidenepyrrolidin-1-yl)prop-1-ene-1,2,3-triamine?

The InChIKey is UAIKOOHDGZDABT-RRUKUENRSA-N. The full InChI is InChI=1S/C36H62F3N5/c1-13-25(4)14-15-30(20-29(24(2)3)18-19-36(37,38)39)33-17-16-32(43(33)12)26(5)21-42-31(22-40-10)34(41-11)44-23-27(6)35(8,9)28(44)7/h14-16,20,22,24-27,29,33-34,40-42H,7,13,17-19,21,23H2,1-6,8-12H3/b15-14-,30-20+,31-22+.

What are the key properties of (E)-1-N,3-N-dimethyl-2-N-[2-[1-methyl-2-[(4Z,6E)-11,11,11-trifluoro-3-methyl-8-propan-2-ylundeca-4,6-dien-6-yl]-2,3-dihydropyrrol-5-yl]propyl]-3-(3,3,4-trimethyl-2-methylidenepyrrolidin-1-yl)prop-1-ene-1,2,3-triamine?

(E)-1-N,3-N-dimethyl-2-N-[2-[1-methyl-2-[(4Z,6E)-11,11,11-trifluoro-3-methyl-8-propan-2-ylundeca-4,6-dien-6-yl]-2,3-dihydropyrrol-5-yl]propyl]-3-(3,3,4-trimethyl-2-methylidenepyrrolidin-1-yl)prop-1-ene-1,2,3-triamine has a molecular weight of 621.92 g/mol, XLogP of 8.04, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-N,3-N-dimethyl-2-N-[2-[1-methyl-2-[(4Z,6E)-11,11,11-trifluoro-3-methyl-8-propan-2-ylundeca-4,6-dien-6-yl]-2,3-dihydropyrrol-5-yl]propyl]-3-(3,3,4-trimethyl-2-methylidenepyrrolidin-1-yl)prop-1-ene-1,2,3-triamine is sourced from PubChem (CID 146292245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).