N'-[(3E,5E)-3,5-dimethoxyhepta-3,5-dienyl]-N'-[3-ethyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-2-methylpropane-1,3-diamine;ethane;methanol

C28H56N2O3 — CID 145027123

About N'-[(3E,5E)-3,5-dimethoxyhepta-3,5-dienyl]-N'-[3-ethyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-2-methylpropane-1,3-diamine;ethane;methanol

N'-[(3E,5E)-3,5-dimethoxyhepta-3,5-dienyl]-N'-[3-ethyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-2-methylpropane-1,3-diamine;ethane;methanol (PubChem CID 145027123) has the molecular formula C28H56N2O3 and a molecular weight of 468.77 g/mol. Its IUPAC name is N'-[(3E,5E)-3,5-dimethoxyhepta-3,5-dienyl]-N'-[3-ethyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-2-methylpropane-1,3-diamine;ethane;methanol.

Molecular Properties

• Compound Name: N'-[(3E,5E)-3,5-dimethoxyhepta-3,5-dienyl]-N'-[3-ethyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-2-methylpropane-1,3-diamine;ethane;methanol
• PubChem CID: 145027123
• Molecular Formula: C28H56N2O3
• Molecular Weight: 468.77 g/mol
• Exact Mass: 468.43
• IUPAC Name: N'-[(3E,5E)-3,5-dimethoxyhepta-3,5-dienyl]-N'-[3-ethyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-2-methylpropane-1,3-diamine;ethane;methanol
• SMILES: C/C=C\C1=C(CC)CC(N(CC/C(=C\C(=C/C)OC)OC)CC(C)CN)C1.CC.CC.CO
• InChI: InChI=1S/C23H40N2O2.2C2H6.CH4O/c1-7-10-20-14-21(13-19(20)8-2)25(17-18(4)16-24)12-11-23(27-6)15-22(9-3)26-5;3*1-2/h7,9-10,15,18,21H,8,11-14,16-17,24H2,1-6H3;2*1-2H3;2H,1H3/b10-7-,22-9+,23-15+
• InChIKey: YEMRLQINLZRSFJ-NJRDETCSSA-N
• XLogP: 6.46
• TPSA: 67.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.77
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(3E,5E)-3,5-dimethoxyhepta-3,5-dienyl]-N'-[3-ethyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-2-methylpropane-1,3-diamine;ethane;methanol?

The IUPAC name of N'-[(3E,5E)-3,5-dimethoxyhepta-3,5-dienyl]-N'-[3-ethyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-2-methylpropane-1,3-diamine;ethane;methanol (CID 145027123) is N'-[(3E,5E)-3,5-dimethoxyhepta-3,5-dienyl]-N'-[3-ethyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-2-methylpropane-1,3-diamine;ethane;methanol.

What is the SMILES notation for N'-[(3E,5E)-3,5-dimethoxyhepta-3,5-dienyl]-N'-[3-ethyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-2-methylpropane-1,3-diamine;ethane;methanol?

The canonical SMILES for N'-[(3E,5E)-3,5-dimethoxyhepta-3,5-dienyl]-N'-[3-ethyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-2-methylpropane-1,3-diamine;ethane;methanol is C/C=C\C1=C(CC)CC(N(CC/C(=C\C(=C/C)OC)OC)CC(C)CN)C1.CC.CC.CO.

What is the InChIKey of N'-[(3E,5E)-3,5-dimethoxyhepta-3,5-dienyl]-N'-[3-ethyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-2-methylpropane-1,3-diamine;ethane;methanol?

The InChIKey is YEMRLQINLZRSFJ-NJRDETCSSA-N. The full InChI is InChI=1S/C23H40N2O2.2C2H6.CH4O/c1-7-10-20-14-21(13-19(20)8-2)25(17-18(4)16-24)12-11-23(27-6)15-22(9-3)26-5;3*1-2/h7,9-10,15,18,21H,8,11-14,16-17,24H2,1-6H3;2*1-2H3;2H,1H3/b10-7-,22-9+,23-15+;;;.

What are the key properties of N'-[(3E,5E)-3,5-dimethoxyhepta-3,5-dienyl]-N'-[3-ethyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-2-methylpropane-1,3-diamine;ethane;methanol?

N'-[(3E,5E)-3,5-dimethoxyhepta-3,5-dienyl]-N'-[3-ethyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-2-methylpropane-1,3-diamine;ethane;methanol has a molecular weight of 468.77 g/mol, XLogP of 6.46, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(3E,5E)-3,5-dimethoxyhepta-3,5-dienyl]-N'-[3-ethyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-2-methylpropane-1,3-diamine;ethane;methanol is sourced from PubChem (CID 145027123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).