(Z)-N-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-N',2-dimethylprop-1-ene-1,3-diamine

C13H22N2O — CID 144526420

IUPAC(Z)-N-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-N',2-dimethylprop-1-ene-1,3-diamine
SMILESC/C=C\C(=C/C=C/N/C=C(/C)CNC)OC
InChIInChI=1S/C13H22N2O/c1-5-7-13(16-4)8-6-9-15-11-12(2)10-14-3/h5-9,11,14-15H,10H2,1-4H3/b7-5-,9-6+,12-11-,13-8+
InChIKeyBGPRGAGPWUQKMO-WTRGRFALSA-N
MW222.33 g/mol
LogP2.32
Rot. Bonds7

About (Z)-N-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-N',2-dimethylprop-1-ene-1,3-diamine

(Z)-N-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-N',2-dimethylprop-1-ene-1,3-diamine (PubChem CID 144526420) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is (Z)-N-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-N',2-dimethylprop-1-ene-1,3-diamine.

Molecular Properties

Compound Name(Z)-N-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-N',2-dimethylprop-1-ene-1,3-diamine
PubChem CID144526420
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name(Z)-N-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-N',2-dimethylprop-1-ene-1,3-diamine
SMILESC/C=C\C(=C/C=C/N/C=C(/C)CNC)OC
InChIInChI=1S/C13H22N2O/c1-5-7-13(16-4)8-6-9-15-11-12(2)10-14-3/h5-9,11,14-15H,10H2,1-4H3/b7-5-,9-6+,12-11-,13-8+
InChIKeyBGPRGAGPWUQKMO-WTRGRFALSA-N
XLogP2.32
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (Z)-N-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-N',2-dimethylprop-1-ene-1,3-diamine?
The IUPAC name of (Z)-N-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-N',2-dimethylprop-1-ene-1,3-diamine (CID 144526420) is (Z)-N-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-N',2-dimethylprop-1-ene-1,3-diamine.
What is the SMILES notation for (Z)-N-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-N',2-dimethylprop-1-ene-1,3-diamine?
The canonical SMILES for (Z)-N-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-N',2-dimethylprop-1-ene-1,3-diamine is C/C=C\C(=C/C=C/N/C=C(/C)CNC)OC.
What is the InChIKey of (Z)-N-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-N',2-dimethylprop-1-ene-1,3-diamine?
The InChIKey is BGPRGAGPWUQKMO-WTRGRFALSA-N. The full InChI is InChI=1S/C13H22N2O/c1-5-7-13(16-4)8-6-9-15-11-12(2)10-14-3/h5-9,11,14-15H,10H2,1-4H3/b7-5-,9-6+,12-11-,13-8+.
What are the key properties of (Z)-N-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-N',2-dimethylprop-1-ene-1,3-diamine?
(Z)-N-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-N',2-dimethylprop-1-ene-1,3-diamine has a molecular weight of 222.33 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(1E,3E,5Z)-4-methoxyhepta-1,3,5-trienyl]-N',2-dimethylprop-1-ene-1,3-diamine is sourced from PubChem (CID 144526420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).