5-but-1-en-2-yl-N-[1-[(3S)-3-ethylpyrrolidin-1-yl]ethenyl]-4-[(2E,4Z)-4-(methyliminomethyl)hexa-2,4-dien-3-yl]-1,3-dihydropyrrol-2-imine

C24H36N4 — CID 174025784

About 5-but-1-en-2-yl-N-[1-[(3S)-3-ethylpyrrolidin-1-yl]ethenyl]-4-[(2E,4Z)-4-(methyliminomethyl)hexa-2,4-dien-3-yl]-1,3-dihydropyrrol-2-imine

5-but-1-en-2-yl-N-[1-[(3S)-3-ethylpyrrolidin-1-yl]ethenyl]-4-[(2E,4Z)-4-(methyliminomethyl)hexa-2,4-dien-3-yl]-1,3-dihydropyrrol-2-imine (PubChem CID 174025784) has the molecular formula C24H36N4 and a molecular weight of 380.58 g/mol. Its IUPAC name is 5-but-1-en-2-yl-N-[1-[(3S)-3-ethylpyrrolidin-1-yl]ethenyl]-4-[(2E,4Z)-4-(methyliminomethyl)hexa-2,4-dien-3-yl]-1,3-dihydropyrrol-2-imine.

Molecular Properties

• Compound Name: 5-but-1-en-2-yl-N-[1-[(3S)-3-ethylpyrrolidin-1-yl]ethenyl]-4-[(2E,4Z)-4-(methyliminomethyl)hexa-2,4-dien-3-yl]-1,3-dihydropyrrol-2-imine
• PubChem CID: 174025784
• Molecular Formula: C24H36N4
• Molecular Weight: 380.58 g/mol
• Exact Mass: 380.29
• IUPAC Name: 5-but-1-en-2-yl-N-[1-[(3S)-3-ethylpyrrolidin-1-yl]ethenyl]-4-[(2E,4Z)-4-(methyliminomethyl)hexa-2,4-dien-3-yl]-1,3-dihydropyrrol-2-imine
• SMILES: C=C(CC)C1=C(C(=C\C)/C(=C/C)/C=N/C)CC(=NC(=C)N2CC[C@H](CC)C2)N1
• InChI: InChI=1S/C24H36N4/c1-8-17(5)24-22(21(11-4)20(10-3)15-25-7)14-23(27-24)26-18(6)28-13-12-19(9-2)16-28/h10-11,15,19H,5-6,8-9,12-14,16H2,1-4,7H3,(H,26,27)/b20-10+,21-11-,25-15+/t19-/m0/s1
• InChIKey: XBONAEGQMRMICF-HNSMIYIQSA-N
• XLogP: 5.39
• TPSA: 39.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.58
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
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 5-but-1-en-2-yl-N-[1-[(3S)-3-ethylpyrrolidin-1-yl]ethenyl]-4-[(2E,4Z)-4-(methyliminomethyl)hexa-2,4-dien-3-yl]-1,3-dihydropyrrol-2-imine?

The IUPAC name of 5-but-1-en-2-yl-N-[1-[(3S)-3-ethylpyrrolidin-1-yl]ethenyl]-4-[(2E,4Z)-4-(methyliminomethyl)hexa-2,4-dien-3-yl]-1,3-dihydropyrrol-2-imine (CID 174025784) is 5-but-1-en-2-yl-N-[1-[(3S)-3-ethylpyrrolidin-1-yl]ethenyl]-4-[(2E,4Z)-4-(methyliminomethyl)hexa-2,4-dien-3-yl]-1,3-dihydropyrrol-2-imine.

What is the SMILES notation for 5-but-1-en-2-yl-N-[1-[(3S)-3-ethylpyrrolidin-1-yl]ethenyl]-4-[(2E,4Z)-4-(methyliminomethyl)hexa-2,4-dien-3-yl]-1,3-dihydropyrrol-2-imine?

The canonical SMILES for 5-but-1-en-2-yl-N-[1-[(3S)-3-ethylpyrrolidin-1-yl]ethenyl]-4-[(2E,4Z)-4-(methyliminomethyl)hexa-2,4-dien-3-yl]-1,3-dihydropyrrol-2-imine is C=C(CC)C1=C(C(=C\C)/C(=C/C)/C=N/C)CC(=NC(=C)N2CC[C@H](CC)C2)N1.

What is the InChIKey of 5-but-1-en-2-yl-N-[1-[(3S)-3-ethylpyrrolidin-1-yl]ethenyl]-4-[(2E,4Z)-4-(methyliminomethyl)hexa-2,4-dien-3-yl]-1,3-dihydropyrrol-2-imine?

The InChIKey is XBONAEGQMRMICF-HNSMIYIQSA-N. The full InChI is InChI=1S/C24H36N4/c1-8-17(5)24-22(21(11-4)20(10-3)15-25-7)14-23(27-24)26-18(6)28-13-12-19(9-2)16-28/h10-11,15,19H,5-6,8-9,12-14,16H2,1-4,7H3,(H,26,27)/b20-10+,21-11-,25-15+/t19-/m0/s1.

What are the key properties of 5-but-1-en-2-yl-N-[1-[(3S)-3-ethylpyrrolidin-1-yl]ethenyl]-4-[(2E,4Z)-4-(methyliminomethyl)hexa-2,4-dien-3-yl]-1,3-dihydropyrrol-2-imine?

5-but-1-en-2-yl-N-[1-[(3S)-3-ethylpyrrolidin-1-yl]ethenyl]-4-[(2E,4Z)-4-(methyliminomethyl)hexa-2,4-dien-3-yl]-1,3-dihydropyrrol-2-imine has a molecular weight of 380.58 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-but-1-en-2-yl-N-[1-[(3S)-3-ethylpyrrolidin-1-yl]ethenyl]-4-[(2E,4Z)-4-(methyliminomethyl)hexa-2,4-dien-3-yl]-1,3-dihydropyrrol-2-imine is sourced from PubChem (CID 174025784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).