(5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine

C28H42N4 — CID 143056549

About (5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine

(5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine (PubChem CID 143056549) has the molecular formula C28H42N4 and a molecular weight of 434.67 g/mol. Its IUPAC name is (5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine.

Molecular Properties

• Compound Name: (5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine
• PubChem CID: 143056549
• Molecular Formula: C28H42N4
• Molecular Weight: 434.67 g/mol
• Exact Mass: 434.34
• IUPAC Name: (5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine
• SMILES: C=C/C(=C\C=C(/CCCC)NC)C(/C=C/C)=N/C(=C\C)NC(CCC)C1=CCC=CN=C1
• InChI: InChI=1S/C28H42N4/c1-7-12-18-25(29-6)20-19-23(10-4)26(15-8-2)31-28(11-5)32-27(16-9-3)24-17-13-14-21-30-22-24/h8,10-11,14-15,17,19-22,27,29,32H,4,7,9,12-13,16,18H2,1-3,5-6H3/b15-8+,23-19+,25-20+,28-11+,31-26+
• InChIKey: OLBNFDHHOOABCL-MNTZTXIFSA-N
• XLogP: 6.94
• TPSA: 48.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.67
LogP ≤ 5	6.94
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 (5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine?

The IUPAC name of (5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine (CID 143056549) is (5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine.

What is the SMILES notation for (5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine?

The canonical SMILES for (5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine is C=C/C(=C\C=C(/CCCC)NC)C(/C=C/C)=N/C(=C\C)NC(CCC)C1=CCC=CN=C1.

What is the InChIKey of (5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine?

The InChIKey is OLBNFDHHOOABCL-MNTZTXIFSA-N. The full InChI is InChI=1S/C28H42N4/c1-7-12-18-25(29-6)20-19-23(10-4)26(15-8-2)31-28(11-5)32-27(16-9-3)24-17-13-14-21-30-22-24/h8,10-11,14-15,17,19-22,27,29,32H,4,7,9,12-13,16,18H2,1-3,5-6H3/b15-8+,23-19+,25-20+,28-11+,31-26+.

What are the key properties of (5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine?

(5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine has a molecular weight of 434.67 g/mol, XLogP of 6.94, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E,7E,9E,10E)-9-[(Z)-1-[1-(4H-azepin-6-yl)butylamino]prop-1-enyl]imino-8-ethenyl-N-methyldodeca-5,7,10-trien-5-amine is sourced from PubChem (CID 143056549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).