1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine;ethane;propane

C26H49FN4 — CID 143344550

About 1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine;ethane;propane

1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine;ethane;propane (PubChem CID 143344550) has the molecular formula C26H49FN4 and a molecular weight of 436.70 g/mol. Its IUPAC name is 1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine;ethane;propane.

Molecular Properties

• Compound Name: 1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine;ethane;propane
• PubChem CID: 143344550
• Molecular Formula: C26H49FN4
• Molecular Weight: 436.70 g/mol
• Exact Mass: 436.39
• IUPAC Name: 1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine;ethane;propane
• SMILES: C=C=C/C(=C\C(C)=C(/C)F)CNC(=C)/C(CN/C=C(/N)CC)=N/C.CC.CC.CCC
• InChI: InChI=1S/C19H29FN4.C3H8.2C2H6/c1-7-9-17(10-14(3)15(4)20)11-24-16(5)19(22-6)13-23-12-18(21)8-2;1-3-2;2*1-2/h9-10,12,23-24H,1,5,8,11,13,21H2,2-4,6H3;3H2,1-2H3;2*1-2H3/b15-14+,17-10+,18-12+,22-19+
• InChIKey: ZMPMYPYVLMULHG-PIULZJJHSA-N
• XLogP: 6.96
• TPSA: 62.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.70
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine;ethane;propane?

The IUPAC name of 1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine;ethane;propane (CID 143344550) is 1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine;ethane;propane.

What is the SMILES notation for 1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine;ethane;propane?

The canonical SMILES for 1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine;ethane;propane is C=C=C/C(=C\C(C)=C(/C)F)CNC(=C)/C(CN/C=C(/N)CC)=N/C.CC.CC.CCC.

What is the InChIKey of 1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine;ethane;propane?

The InChIKey is ZMPMYPYVLMULHG-PIULZJJHSA-N. The full InChI is InChI=1S/C19H29FN4.C3H8.2C2H6/c1-7-9-17(10-14(3)15(4)20)11-24-16(5)19(22-6)13-23-12-18(21)8-2;1-3-2;2*1-2/h9-10,12,23-24H,1,5,8,11,13,21H2,2-4,6H3;3H2,1-2H3;2*1-2H3/b15-14+,17-10+,18-12+,22-19+;;;.

What are the key properties of 1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine;ethane;propane?

1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine;ethane;propane has a molecular weight of 436.70 g/mol, XLogP of 6.96, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(E)-2-aminobut-1-enyl]-3-N-[(2E,4E)-5-fluoro-4-methyl-2-propa-1,2-dienylhexa-2,4-dienyl]-2-methyliminobut-3-ene-1,3-diamine;ethane;propane is sourced from PubChem (CID 143344550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).