(2Z,4E,8E)-5-[(1Z)-buta-1,3-dienyl]-8-ethyl-6-[(3E)-3-ethylpenta-1,3-dien-2-yl]-12,12-dimethyltrideca-2,4,8-trien-1-imine

C28H43N — CID 143682431

About (2Z,4E,8E)-5-[(1Z)-buta-1,3-dienyl]-8-ethyl-6-[(3E)-3-ethylpenta-1,3-dien-2-yl]-12,12-dimethyltrideca-2,4,8-trien-1-imine

(2Z,4E,8E)-5-[(1Z)-buta-1,3-dienyl]-8-ethyl-6-[(3E)-3-ethylpenta-1,3-dien-2-yl]-12,12-dimethyltrideca-2,4,8-trien-1-imine (PubChem CID 143682431) has the molecular formula C28H43N and a molecular weight of 393.66 g/mol. Its IUPAC name is (2Z,4E,8E)-5-[(1Z)-buta-1,3-dienyl]-8-ethyl-6-[(3E)-3-ethylpenta-1,3-dien-2-yl]-12,12-dimethyltrideca-2,4,8-trien-1-imine.

Molecular Properties

• Compound Name: (2Z,4E,8E)-5-[(1Z)-buta-1,3-dienyl]-8-ethyl-6-[(3E)-3-ethylpenta-1,3-dien-2-yl]-12,12-dimethyltrideca-2,4,8-trien-1-imine
• PubChem CID: 143682431
• Molecular Formula: C28H43N
• Molecular Weight: 393.66 g/mol
• Exact Mass: 393.34
• IUPAC Name: (2Z,4E,8E)-5-[(1Z)-buta-1,3-dienyl]-8-ethyl-6-[(3E)-3-ethylpenta-1,3-dien-2-yl]-12,12-dimethyltrideca-2,4,8-trien-1-imine
• SMILES: [H]/N=C\C=C/C=C(\C=C/C=C)C(C/C(=C/CCC(C)(C)C)CC)C(=C)/C(=C/C)CC
• InChI: InChI=1S/C28H43N/c1-9-13-18-26(19-14-15-21-29)27(23(5)25(11-3)12-4)22-24(10-2)17-16-20-28(6,7)8/h9,11,13-15,17-19,21,27,29H,1,5,10,12,16,20,22H2,2-4,6-8H3/b15-14-,18-13-,24-17+,25-11+,26-19+,29-21-
• InChIKey: UUXWOXNBERPRHT-TWVKQCQESA-N
• XLogP: 8.94
• TPSA: 23.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.66
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

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'}

Frequently Asked Questions

What is the IUPAC name of (2Z,4E,8E)-5-[(1Z)-buta-1,3-dienyl]-8-ethyl-6-[(3E)-3-ethylpenta-1,3-dien-2-yl]-12,12-dimethyltrideca-2,4,8-trien-1-imine?

The IUPAC name of (2Z,4E,8E)-5-[(1Z)-buta-1,3-dienyl]-8-ethyl-6-[(3E)-3-ethylpenta-1,3-dien-2-yl]-12,12-dimethyltrideca-2,4,8-trien-1-imine (CID 143682431) is (2Z,4E,8E)-5-[(1Z)-buta-1,3-dienyl]-8-ethyl-6-[(3E)-3-ethylpenta-1,3-dien-2-yl]-12,12-dimethyltrideca-2,4,8-trien-1-imine.

What is the SMILES notation for (2Z,4E,8E)-5-[(1Z)-buta-1,3-dienyl]-8-ethyl-6-[(3E)-3-ethylpenta-1,3-dien-2-yl]-12,12-dimethyltrideca-2,4,8-trien-1-imine?

The canonical SMILES for (2Z,4E,8E)-5-[(1Z)-buta-1,3-dienyl]-8-ethyl-6-[(3E)-3-ethylpenta-1,3-dien-2-yl]-12,12-dimethyltrideca-2,4,8-trien-1-imine is [H]/N=C\C=C/C=C(\C=C/C=C)C(C/C(=C/CCC(C)(C)C)CC)C(=C)/C(=C/C)CC.

What is the InChIKey of (2Z,4E,8E)-5-[(1Z)-buta-1,3-dienyl]-8-ethyl-6-[(3E)-3-ethylpenta-1,3-dien-2-yl]-12,12-dimethyltrideca-2,4,8-trien-1-imine?

The InChIKey is UUXWOXNBERPRHT-TWVKQCQESA-N. The full InChI is InChI=1S/C28H43N/c1-9-13-18-26(19-14-15-21-29)27(23(5)25(11-3)12-4)22-24(10-2)17-16-20-28(6,7)8/h9,11,13-15,17-19,21,27,29H,1,5,10,12,16,20,22H2,2-4,6-8H3/b15-14-,18-13-,24-17+,25-11+,26-19+,29-21-.

What are the key properties of (2Z,4E,8E)-5-[(1Z)-buta-1,3-dienyl]-8-ethyl-6-[(3E)-3-ethylpenta-1,3-dien-2-yl]-12,12-dimethyltrideca-2,4,8-trien-1-imine?

(2Z,4E,8E)-5-[(1Z)-buta-1,3-dienyl]-8-ethyl-6-[(3E)-3-ethylpenta-1,3-dien-2-yl]-12,12-dimethyltrideca-2,4,8-trien-1-imine has a molecular weight of 393.66 g/mol, XLogP of 8.94, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4E,8E)-5-[(1Z)-buta-1,3-dienyl]-8-ethyl-6-[(3E)-3-ethylpenta-1,3-dien-2-yl]-12,12-dimethyltrideca-2,4,8-trien-1-imine is sourced from PubChem (CID 143682431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).