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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN'-[(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
SMILESC/C=C\C1=C(CC)CC(N(CC/C(=C\C(=C/C)OC)OC)CC(C)CN)C1.CC.CC.CO
InChIInChI=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+;;;
InChIKeyYEMRLQINLZRSFJ-NJRDETCSSA-N
MW468.77 g/mol
LogP6.46
Rot. Bonds12

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 NameN'-[(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 CID145027123
Molecular FormulaC28H56N2O3
Molecular Weight468.77 g/mol
Exact Mass468.43
IUPAC NameN'-[(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
SMILESC/C=C\C1=C(CC)CC(N(CC/C(=C\C(=C/C)OC)OC)CC(C)CN)C1.CC.CC.CO
InChIInChI=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+;;;
InChIKeyYEMRLQINLZRSFJ-NJRDETCSSA-N
XLogP6.46
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.77
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).

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