(2E,4E,6E)-N-[[(4Z)-4-butylidene-5-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-(1,4-diazepan-1-yl)-7-methylnona-2,4,6-trien-3-amine

C29H43FN4 — CID 176691442

About (2E,4E,6E)-N-[[(4Z)-4-butylidene-5-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-(1,4-diazepan-1-yl)-7-methylnona-2,4,6-trien-3-amine

(2E,4E,6E)-N-[[(4Z)-4-butylidene-5-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-(1,4-diazepan-1-yl)-7-methylnona-2,4,6-trien-3-amine (PubChem CID 176691442) has the molecular formula C29H43FN4 and a molecular weight of 466.69 g/mol. Its IUPAC name is (2E,4E,6E)-N-[[(4Z)-4-butylidene-5-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-(1,4-diazepan-1-yl)-7-methylnona-2,4,6-trien-3-amine.

Molecular Properties

• Compound Name: (2E,4E,6E)-N-[[(4Z)-4-butylidene-5-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-(1,4-diazepan-1-yl)-7-methylnona-2,4,6-trien-3-amine
• PubChem CID: 176691442
• Molecular Formula: C29H43FN4
• Molecular Weight: 466.69 g/mol
• Exact Mass: 466.35
• IUPAC Name: (2E,4E,6E)-N-[[(4Z)-4-butylidene-5-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-(1,4-diazepan-1-yl)-7-methylnona-2,4,6-trien-3-amine
• SMILES: C/C=C\N=C1\C=C(CNC(=C/C)/C(=C\C=C(/C)CC)N2CCCNCC2)C=C(F)\C1=C/CCC
• InChI: InChI=1S/C29H43FN4/c1-6-10-12-25-26(30)20-24(21-28(25)32-15-7-2)22-33-27(9-4)29(14-13-23(5)8-3)34-18-11-16-31-17-19-34/h7,9,12-15,20-21,31,33H,6,8,10-11,16-19,22H2,1-5H3/b15-7-,23-13+,25-12+,27-9+,29-14+,32-28-
• InChIKey: JGATWOGAGVFCJY-SCOJBYQDSA-N
• XLogP: 6.51
• TPSA: 39.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.69
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
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 (2E,4E,6E)-N-[[(4Z)-4-butylidene-5-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-(1,4-diazepan-1-yl)-7-methylnona-2,4,6-trien-3-amine?

The IUPAC name of (2E,4E,6E)-N-[[(4Z)-4-butylidene-5-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-(1,4-diazepan-1-yl)-7-methylnona-2,4,6-trien-3-amine (CID 176691442) is (2E,4E,6E)-N-[[(4Z)-4-butylidene-5-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-(1,4-diazepan-1-yl)-7-methylnona-2,4,6-trien-3-amine.

What is the SMILES notation for (2E,4E,6E)-N-[[(4Z)-4-butylidene-5-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-(1,4-diazepan-1-yl)-7-methylnona-2,4,6-trien-3-amine?

The canonical SMILES for (2E,4E,6E)-N-[[(4Z)-4-butylidene-5-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-(1,4-diazepan-1-yl)-7-methylnona-2,4,6-trien-3-amine is C/C=C\N=C1\C=C(CNC(=C/C)/C(=C\C=C(/C)CC)N2CCCNCC2)C=C(F)\C1=C/CCC.

What is the InChIKey of (2E,4E,6E)-N-[[(4Z)-4-butylidene-5-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-(1,4-diazepan-1-yl)-7-methylnona-2,4,6-trien-3-amine?

The InChIKey is JGATWOGAGVFCJY-SCOJBYQDSA-N. The full InChI is InChI=1S/C29H43FN4/c1-6-10-12-25-26(30)20-24(21-28(25)32-15-7-2)22-33-27(9-4)29(14-13-23(5)8-3)34-18-11-16-31-17-19-34/h7,9,12-15,20-21,31,33H,6,8,10-11,16-19,22H2,1-5H3/b15-7-,23-13+,25-12+,27-9+,29-14+,32-28-.

What are the key properties of (2E,4E,6E)-N-[[(4Z)-4-butylidene-5-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-(1,4-diazepan-1-yl)-7-methylnona-2,4,6-trien-3-amine?

(2E,4E,6E)-N-[[(4Z)-4-butylidene-5-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-(1,4-diazepan-1-yl)-7-methylnona-2,4,6-trien-3-amine has a molecular weight of 466.69 g/mol, XLogP of 6.51, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6E)-N-[[(4Z)-4-butylidene-5-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-(1,4-diazepan-1-yl)-7-methylnona-2,4,6-trien-3-amine is sourced from PubChem (CID 176691442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).