[(3Z,5E,7E,10E)-7-amino-8-[[(E)-but-1-enyl]amino]-5-ethenyl-9,9,10-trimethyltrideca-3,5,7,10-tetraen-2-ylidene]-diethylazanium

C26H44N3+ — CID 145477159

About [(3Z,5E,7E,10E)-7-amino-8-[[(E)-but-1-enyl]amino]-5-ethenyl-9,9,10-trimethyltrideca-3,5,7,10-tetraen-2-ylidene]-diethylazanium

[(3Z,5E,7E,10E)-7-amino-8-[[(E)-but-1-enyl]amino]-5-ethenyl-9,9,10-trimethyltrideca-3,5,7,10-tetraen-2-ylidene]-diethylazanium (PubChem CID 145477159) has the molecular formula C26H44N3+ and a molecular weight of 398.66 g/mol. Its IUPAC name is [(3Z,5E,7E,10E)-7-amino-8-[[(E)-but-1-enyl]amino]-5-ethenyl-9,9,10-trimethyltrideca-3,5,7,10-tetraen-2-ylidene]-diethylazanium.

Molecular Properties

• Compound Name: [(3Z,5E,7E,10E)-7-amino-8-[[(E)-but-1-enyl]amino]-5-ethenyl-9,9,10-trimethyltrideca-3,5,7,10-tetraen-2-ylidene]-diethylazanium
• PubChem CID: 145477159
• Molecular Formula: C26H44N3+
• Molecular Weight: 398.66 g/mol
• Exact Mass: 398.35
• IUPAC Name: [(3Z,5E,7E,10E)-7-amino-8-[[(E)-but-1-enyl]amino]-5-ethenyl-9,9,10-trimethyltrideca-3,5,7,10-tetraen-2-ylidene]-diethylazanium
• SMILES: C=CC(/C=C\C(C)=[N+](CC)CC)=C\C(N)=C(/N/C=C/CC)C(C)(C)/C(C)=C/CC
• InChI: InChI=1S/C26H43N3/c1-10-15-19-28-25(26(8,9)21(6)16-11-2)24(27)20-23(12-3)18-17-22(7)29(13-4)14-5/h12,15-20H,3,10-11,13-14,27H2,1-2,4-9H3/p+1/b19-15+,21-16+
• InChIKey: BJBFGTGJWRZYHS-WIDTVHIISA-O
• XLogP: 6.23
• TPSA: 41.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.66
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3Z,5E,7E,10E)-7-amino-8-[[(E)-but-1-enyl]amino]-5-ethenyl-9,9,10-trimethyltrideca-3,5,7,10-tetraen-2-ylidene]-diethylazanium?

The IUPAC name of [(3Z,5E,7E,10E)-7-amino-8-[[(E)-but-1-enyl]amino]-5-ethenyl-9,9,10-trimethyltrideca-3,5,7,10-tetraen-2-ylidene]-diethylazanium (CID 145477159) is [(3Z,5E,7E,10E)-7-amino-8-[[(E)-but-1-enyl]amino]-5-ethenyl-9,9,10-trimethyltrideca-3,5,7,10-tetraen-2-ylidene]-diethylazanium.

What is the SMILES notation for [(3Z,5E,7E,10E)-7-amino-8-[[(E)-but-1-enyl]amino]-5-ethenyl-9,9,10-trimethyltrideca-3,5,7,10-tetraen-2-ylidene]-diethylazanium?

The canonical SMILES for [(3Z,5E,7E,10E)-7-amino-8-[[(E)-but-1-enyl]amino]-5-ethenyl-9,9,10-trimethyltrideca-3,5,7,10-tetraen-2-ylidene]-diethylazanium is C=CC(/C=C\C(C)=[N+](CC)CC)=C\C(N)=C(/N/C=C/CC)C(C)(C)/C(C)=C/CC.

What is the InChIKey of [(3Z,5E,7E,10E)-7-amino-8-[[(E)-but-1-enyl]amino]-5-ethenyl-9,9,10-trimethyltrideca-3,5,7,10-tetraen-2-ylidene]-diethylazanium?

The InChIKey is BJBFGTGJWRZYHS-WIDTVHIISA-O. The full InChI is InChI=1S/C26H43N3/c1-10-15-19-28-25(26(8,9)21(6)16-11-2)24(27)20-23(12-3)18-17-22(7)29(13-4)14-5/h12,15-20H,3,10-11,13-14,27H2,1-2,4-9H3/p+1/b19-15+,21-16+.

What are the key properties of [(3Z,5E,7E,10E)-7-amino-8-[[(E)-but-1-enyl]amino]-5-ethenyl-9,9,10-trimethyltrideca-3,5,7,10-tetraen-2-ylidene]-diethylazanium?

[(3Z,5E,7E,10E)-7-amino-8-[[(E)-but-1-enyl]amino]-5-ethenyl-9,9,10-trimethyltrideca-3,5,7,10-tetraen-2-ylidene]-diethylazanium has a molecular weight of 398.66 g/mol, XLogP of 6.23, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(3Z,5E,7E,10E)-7-amino-8-[[(E)-but-1-enyl]amino]-5-ethenyl-9,9,10-trimethyltrideca-3,5,7,10-tetraen-2-ylidene]-diethylazanium is sourced from PubChem (CID 145477159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).