ethane;4-[[[(2E)-2-methylhexa-2,5-dienyl]amino]methyl]cyclohepta-1,3,6-triene-1-carboxylic acid;bis(2-methylprop-1-ene)

C26H43NO2 — CID 143345245

About ethane;4-[[[(2E)-2-methylhexa-2,5-dienyl]amino]methyl]cyclohepta-1,3,6-triene-1-carboxylic acid;bis(2-methylprop-1-ene)

ethane;4-[[[(2E)-2-methylhexa-2,5-dienyl]amino]methyl]cyclohepta-1,3,6-triene-1-carboxylic acid;bis(2-methylprop-1-ene) (PubChem CID 143345245) has the molecular formula C26H43NO2 and a molecular weight of 401.64 g/mol. Its IUPAC name is ethane;4-[[[(2E)-2-methylhexa-2,5-dienyl]amino]methyl]cyclohepta-1,3,6-triene-1-carboxylic acid;bis(2-methylprop-1-ene).

Molecular Properties

• Compound Name: ethane;4-[[[(2E)-2-methylhexa-2,5-dienyl]amino]methyl]cyclohepta-1,3,6-triene-1-carboxylic acid;bis(2-methylprop-1-ene)
• PubChem CID: 143345245
• Molecular Formula: C26H43NO2
• Molecular Weight: 401.64 g/mol
• Exact Mass: 401.33
• IUPAC Name: ethane;4-[[[(2E)-2-methylhexa-2,5-dienyl]amino]methyl]cyclohepta-1,3,6-triene-1-carboxylic acid;bis(2-methylprop-1-ene)
• SMILES: C=C(C)C.C=C(C)C.C=CC/C=C(\C)CNCC1=CC=C(C(=O)O)C=CC1.CC
• InChI: InChI=1S/C16H21NO2.2C4H8.C2H6/c1-3-4-6-13(2)11-17-12-14-7-5-8-15(10-9-14)16(18)19;2*1-4(2)3;1-2/h3,5-6,8-10,17H,1,4,7,11-12H2,2H3,(H,18,19);2*1H2,2-3H3;1-2H3/b13-6+
• InChIKey: GGIWNXQNVVANTA-AXBSKEMNSA-N
• XLogP: 7.19
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.64
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;4-[[[(2E)-2-methylhexa-2,5-dienyl]amino]methyl]cyclohepta-1,3,6-triene-1-carboxylic acid;bis(2-methylprop-1-ene)?

The IUPAC name of ethane;4-[[[(2E)-2-methylhexa-2,5-dienyl]amino]methyl]cyclohepta-1,3,6-triene-1-carboxylic acid;bis(2-methylprop-1-ene) (CID 143345245) is ethane;4-[[[(2E)-2-methylhexa-2,5-dienyl]amino]methyl]cyclohepta-1,3,6-triene-1-carboxylic acid;bis(2-methylprop-1-ene).

What is the SMILES notation for ethane;4-[[[(2E)-2-methylhexa-2,5-dienyl]amino]methyl]cyclohepta-1,3,6-triene-1-carboxylic acid;bis(2-methylprop-1-ene)?

The canonical SMILES for ethane;4-[[[(2E)-2-methylhexa-2,5-dienyl]amino]methyl]cyclohepta-1,3,6-triene-1-carboxylic acid;bis(2-methylprop-1-ene) is C=C(C)C.C=C(C)C.C=CC/C=C(\C)CNCC1=CC=C(C(=O)O)C=CC1.CC.

What is the InChIKey of ethane;4-[[[(2E)-2-methylhexa-2,5-dienyl]amino]methyl]cyclohepta-1,3,6-triene-1-carboxylic acid;bis(2-methylprop-1-ene)?

The InChIKey is GGIWNXQNVVANTA-AXBSKEMNSA-N. The full InChI is InChI=1S/C16H21NO2.2C4H8.C2H6/c1-3-4-6-13(2)11-17-12-14-7-5-8-15(10-9-14)16(18)19;2*1-4(2)3;1-2/h3,5-6,8-10,17H,1,4,7,11-12H2,2H3,(H,18,19);2*1H2,2-3H3;1-2H3/b13-6+;;;.

What are the key properties of ethane;4-[[[(2E)-2-methylhexa-2,5-dienyl]amino]methyl]cyclohepta-1,3,6-triene-1-carboxylic acid;bis(2-methylprop-1-ene)?

ethane;4-[[[(2E)-2-methylhexa-2,5-dienyl]amino]methyl]cyclohepta-1,3,6-triene-1-carboxylic acid;bis(2-methylprop-1-ene) has a molecular weight of 401.64 g/mol, XLogP of 7.19, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-[[[(2E)-2-methylhexa-2,5-dienyl]amino]methyl]cyclohepta-1,3,6-triene-1-carboxylic acid;bis(2-methylprop-1-ene) is sourced from PubChem (CID 143345245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).