ethane;6-[(3Z,5Z)-3-ethenylocta-3,5,7-trienyl]-3-ethyl-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C34H56N2O — CID 166129789

About ethane;6-[(3Z,5Z)-3-ethenylocta-3,5,7-trienyl]-3-ethyl-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

ethane;6-[(3Z,5Z)-3-ethenylocta-3,5,7-trienyl]-3-ethyl-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 166129789) has the molecular formula C34H56N2O and a molecular weight of 508.84 g/mol. Its IUPAC name is ethane;6-[(3Z,5Z)-3-ethenylocta-3,5,7-trienyl]-3-ethyl-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

• Compound Name: ethane;6-[(3Z,5Z)-3-ethenylocta-3,5,7-trienyl]-3-ethyl-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
• PubChem CID: 166129789
• Molecular Formula: C34H56N2O
• Molecular Weight: 508.84 g/mol
• Exact Mass: 508.44
• IUPAC Name: ethane;6-[(3Z,5Z)-3-ethenylocta-3,5,7-trienyl]-3-ethyl-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
• SMILES: C=C/C=C\C=C(/C=C)CCN1CCC2C(CC(CC)C(=O)N2C(/C=C\C=C)=C/C=C)C1.CC.CC.CC
• InChI: InChI=1S/C28H38N2O.3C2H6/c1-6-11-13-15-23(9-4)17-19-29-20-18-27-25(22-29)21-24(10-5)28(31)30(27)26(14-8-3)16-12-7-2;3*1-2/h6-9,11-16,24-25,27H,1-4,10,17-22H2,5H3;3*1-2H3/b13-11-,16-12-,23-15+,26-14+
• InChIKey: LCEARYWRZUEJDC-CLBMFSTJSA-N
• XLogP: 9.07
• TPSA: 23.55 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.84
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;6-[(3Z,5Z)-3-ethenylocta-3,5,7-trienyl]-3-ethyl-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?

The IUPAC name of ethane;6-[(3Z,5Z)-3-ethenylocta-3,5,7-trienyl]-3-ethyl-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 166129789) is ethane;6-[(3Z,5Z)-3-ethenylocta-3,5,7-trienyl]-3-ethyl-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

What is the SMILES notation for ethane;6-[(3Z,5Z)-3-ethenylocta-3,5,7-trienyl]-3-ethyl-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?

The canonical SMILES for ethane;6-[(3Z,5Z)-3-ethenylocta-3,5,7-trienyl]-3-ethyl-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is C=C/C=C\C=C(/C=C)CCN1CCC2C(CC(CC)C(=O)N2C(/C=C\C=C)=C/C=C)C1.CC.CC.CC.

What is the InChIKey of ethane;6-[(3Z,5Z)-3-ethenylocta-3,5,7-trienyl]-3-ethyl-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?

The InChIKey is LCEARYWRZUEJDC-CLBMFSTJSA-N. The full InChI is InChI=1S/C28H38N2O.3C2H6/c1-6-11-13-15-23(9-4)17-19-29-20-18-27-25(22-29)21-24(10-5)28(31)30(27)26(14-8-3)16-12-7-2;3*1-2/h6-9,11-16,24-25,27H,1-4,10,17-22H2,5H3;3*1-2H3/b13-11-,16-12-,23-15+,26-14+;;;.

What are the key properties of ethane;6-[(3Z,5Z)-3-ethenylocta-3,5,7-trienyl]-3-ethyl-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?

ethane;6-[(3Z,5Z)-3-ethenylocta-3,5,7-trienyl]-3-ethyl-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 508.84 g/mol, XLogP of 9.07, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;6-[(3Z,5Z)-3-ethenylocta-3,5,7-trienyl]-3-ethyl-1-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 166129789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).