2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,2-dimethyloxan-4-yl]-N-[(6,6,7-trimethyloxepan-4-yl)methyl]ethanamine

C26H45NO2 — CID 143436144

IUPAC2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,2-dimethyloxan-4-yl]-N-[(6,6,7-trimethyloxepan-4-yl)methyl]ethanamine
SMILESC=C/C(=C\C=C/C)C1(CCNCC2CCOC(C)C(C)(C)C2)CCOC(C)(C)C1
InChIInChI=1S/C26H45NO2/c1-8-10-11-23(9-2)26(14-17-29-25(6,7)20-26)13-15-27-19-22-12-16-28-21(3)24(4,5)18-22/h8-11,21-22,27H,2,12-20H2,1,3-7H3/b10-8-,23-11+
InChIKeyAMFFDDDRGFJFLH-GYVVZKRYSA-N
MW403.65 g/mol
LogP6.07
Rot. Bonds8

About 2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,2-dimethyloxan-4-yl]-N-[(6,6,7-trimethyloxepan-4-yl)methyl]ethanamine

2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,2-dimethyloxan-4-yl]-N-[(6,6,7-trimethyloxepan-4-yl)methyl]ethanamine (PubChem CID 143436144) has the molecular formula C26H45NO2 and a molecular weight of 403.65 g/mol. Its IUPAC name is 2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,2-dimethyloxan-4-yl]-N-[(6,6,7-trimethyloxepan-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,2-dimethyloxan-4-yl]-N-[(6,6,7-trimethyloxepan-4-yl)methyl]ethanamine
PubChem CID143436144
Molecular FormulaC26H45NO2
Molecular Weight403.65 g/mol
Exact Mass403.35
IUPAC Name2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,2-dimethyloxan-4-yl]-N-[(6,6,7-trimethyloxepan-4-yl)methyl]ethanamine
SMILESC=C/C(=C\C=C/C)C1(CCNCC2CCOC(C)C(C)(C)C2)CCOC(C)(C)C1
InChIInChI=1S/C26H45NO2/c1-8-10-11-23(9-2)26(14-17-29-25(6,7)20-26)13-15-27-19-22-12-16-28-21(3)24(4,5)18-22/h8-11,21-22,27H,2,12-20H2,1,3-7H3/b10-8-,23-11+
InChIKeyAMFFDDDRGFJFLH-GYVVZKRYSA-N
XLogP6.07
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.65
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,2-dimethyloxan-4-yl]-N-[(6,6,7-trimethyloxepan-4-yl)methyl]ethanamine?
The IUPAC name of 2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,2-dimethyloxan-4-yl]-N-[(6,6,7-trimethyloxepan-4-yl)methyl]ethanamine (CID 143436144) is 2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,2-dimethyloxan-4-yl]-N-[(6,6,7-trimethyloxepan-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,2-dimethyloxan-4-yl]-N-[(6,6,7-trimethyloxepan-4-yl)methyl]ethanamine?
The canonical SMILES for 2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,2-dimethyloxan-4-yl]-N-[(6,6,7-trimethyloxepan-4-yl)methyl]ethanamine is C=C/C(=C\C=C/C)C1(CCNCC2CCOC(C)C(C)(C)C2)CCOC(C)(C)C1.
What is the InChIKey of 2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,2-dimethyloxan-4-yl]-N-[(6,6,7-trimethyloxepan-4-yl)methyl]ethanamine?
The InChIKey is AMFFDDDRGFJFLH-GYVVZKRYSA-N. The full InChI is InChI=1S/C26H45NO2/c1-8-10-11-23(9-2)26(14-17-29-25(6,7)20-26)13-15-27-19-22-12-16-28-21(3)24(4,5)18-22/h8-11,21-22,27H,2,12-20H2,1,3-7H3/b10-8-,23-11+.
What are the key properties of 2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,2-dimethyloxan-4-yl]-N-[(6,6,7-trimethyloxepan-4-yl)methyl]ethanamine?
2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,2-dimethyloxan-4-yl]-N-[(6,6,7-trimethyloxepan-4-yl)methyl]ethanamine has a molecular weight of 403.65 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2,2-dimethyloxan-4-yl]-N-[(6,6,7-trimethyloxepan-4-yl)methyl]ethanamine is sourced from PubChem (CID 143436144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).