ethane;(5E)-6-[(4Z)-3-heptan-3-yl-5-methylidene-4-[(Z)-2-methylpent-2-enylidene]-1H-pyrrol-2-yl]-N-methylhexa-2,5-dien-1-imine

C27H44N2 — CID 143111725

About ethane;(5E)-6-[(4Z)-3-heptan-3-yl-5-methylidene-4-[(Z)-2-methylpent-2-enylidene]-1H-pyrrol-2-yl]-N-methylhexa-2,5-dien-1-imine

ethane;(5E)-6-[(4Z)-3-heptan-3-yl-5-methylidene-4-[(Z)-2-methylpent-2-enylidene]-1H-pyrrol-2-yl]-N-methylhexa-2,5-dien-1-imine (PubChem CID 143111725) has the molecular formula C27H44N2 and a molecular weight of 396.66 g/mol. Its IUPAC name is ethane;(5E)-6-[(4Z)-3-heptan-3-yl-5-methylidene-4-[(Z)-2-methylpent-2-enylidene]-1H-pyrrol-2-yl]-N-methylhexa-2,5-dien-1-imine.

Molecular Properties

• Compound Name: ethane;(5E)-6-[(4Z)-3-heptan-3-yl-5-methylidene-4-[(Z)-2-methylpent-2-enylidene]-1H-pyrrol-2-yl]-N-methylhexa-2,5-dien-1-imine
• PubChem CID: 143111725
• Molecular Formula: C27H44N2
• Molecular Weight: 396.66 g/mol
• Exact Mass: 396.35
• IUPAC Name: ethane;(5E)-6-[(4Z)-3-heptan-3-yl-5-methylidene-4-[(Z)-2-methylpent-2-enylidene]-1H-pyrrol-2-yl]-N-methylhexa-2,5-dien-1-imine
• SMILES: C=c1[nH]c(/C=C/CC=C/C=N/C)c(C(CC)CCCC)/c1=C/C(C)=C\CC.CC
• InChI: InChI=1S/C25H38N2.C2H6/c1-7-10-16-22(9-3)25-23(19-20(4)15-8-2)21(5)27-24(25)17-13-11-12-14-18-26-6;1-2/h12-15,17-19,22,27H,5,7-11,16H2,1-4,6H3;1-2H3/b14-12?,17-13+,20-15-,23-19+,26-18+
• InChIKey: XXFOQJYUWLJJBK-ADEYAVOUSA-N
• XLogP: 6.93
• TPSA: 28.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.66
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;(5E)-6-[(4Z)-3-heptan-3-yl-5-methylidene-4-[(Z)-2-methylpent-2-enylidene]-1H-pyrrol-2-yl]-N-methylhexa-2,5-dien-1-imine?

The IUPAC name of ethane;(5E)-6-[(4Z)-3-heptan-3-yl-5-methylidene-4-[(Z)-2-methylpent-2-enylidene]-1H-pyrrol-2-yl]-N-methylhexa-2,5-dien-1-imine (CID 143111725) is ethane;(5E)-6-[(4Z)-3-heptan-3-yl-5-methylidene-4-[(Z)-2-methylpent-2-enylidene]-1H-pyrrol-2-yl]-N-methylhexa-2,5-dien-1-imine.

What is the SMILES notation for ethane;(5E)-6-[(4Z)-3-heptan-3-yl-5-methylidene-4-[(Z)-2-methylpent-2-enylidene]-1H-pyrrol-2-yl]-N-methylhexa-2,5-dien-1-imine?

The canonical SMILES for ethane;(5E)-6-[(4Z)-3-heptan-3-yl-5-methylidene-4-[(Z)-2-methylpent-2-enylidene]-1H-pyrrol-2-yl]-N-methylhexa-2,5-dien-1-imine is C=c1[nH]c(/C=C/CC=C/C=N/C)c(C(CC)CCCC)/c1=C/C(C)=C\CC.CC.

What is the InChIKey of ethane;(5E)-6-[(4Z)-3-heptan-3-yl-5-methylidene-4-[(Z)-2-methylpent-2-enylidene]-1H-pyrrol-2-yl]-N-methylhexa-2,5-dien-1-imine?

The InChIKey is XXFOQJYUWLJJBK-ADEYAVOUSA-N. The full InChI is InChI=1S/C25H38N2.C2H6/c1-7-10-16-22(9-3)25-23(19-20(4)15-8-2)21(5)27-24(25)17-13-11-12-14-18-26-6;1-2/h12-15,17-19,22,27H,5,7-11,16H2,1-4,6H3;1-2H3/b14-12?,17-13+,20-15-,23-19+,26-18+;.

What are the key properties of ethane;(5E)-6-[(4Z)-3-heptan-3-yl-5-methylidene-4-[(Z)-2-methylpent-2-enylidene]-1H-pyrrol-2-yl]-N-methylhexa-2,5-dien-1-imine?

ethane;(5E)-6-[(4Z)-3-heptan-3-yl-5-methylidene-4-[(Z)-2-methylpent-2-enylidene]-1H-pyrrol-2-yl]-N-methylhexa-2,5-dien-1-imine has a molecular weight of 396.66 g/mol, XLogP of 6.93, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(5E)-6-[(4Z)-3-heptan-3-yl-5-methylidene-4-[(Z)-2-methylpent-2-enylidene]-1H-pyrrol-2-yl]-N-methylhexa-2,5-dien-1-imine is sourced from PubChem (CID 143111725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).