6-[(2E,5Z)-7-chloroocta-2,5,7-trien-3-yl]-2-N,3-N-dimethyl-1,4-dihydropyridine-2,3-diimine

C15H20ClN3 — CID 137257105

IUPAC6-[(2E,5Z)-7-chloroocta-2,5,7-trien-3-yl]-2-N,3-N-dimethyl-1,4-dihydropyridine-2,3-diimine
SMILESC=C(Cl)/C=C\C/C(=C\C)C1=CCC(=N\C)/C(=N\C)N1
InChIInChI=1S/C15H20ClN3/c1-5-12(8-6-7-11(2)16)13-9-10-14(17-3)15(18-4)19-13/h5-7,9H,2,8,10H2,1,3-4H3,(H,18,19)/b7-6-,12-5+,17-14+
InChIKeyALXKMJPUTSNIPT-OGMFWERPSA-N
MW277.80 g/mol
LogP3.61
Rot. Bonds4

About 6-[(2E,5Z)-7-chloroocta-2,5,7-trien-3-yl]-2-N,3-N-dimethyl-1,4-dihydropyridine-2,3-diimine

6-[(2E,5Z)-7-chloroocta-2,5,7-trien-3-yl]-2-N,3-N-dimethyl-1,4-dihydropyridine-2,3-diimine (PubChem CID 137257105) has the molecular formula C15H20ClN3 and a molecular weight of 277.80 g/mol. Its IUPAC name is 6-[(2E,5Z)-7-chloroocta-2,5,7-trien-3-yl]-2-N,3-N-dimethyl-1,4-dihydropyridine-2,3-diimine.

Molecular Properties

Compound Name6-[(2E,5Z)-7-chloroocta-2,5,7-trien-3-yl]-2-N,3-N-dimethyl-1,4-dihydropyridine-2,3-diimine
PubChem CID137257105
Molecular FormulaC15H20ClN3
Molecular Weight277.80 g/mol
Exact Mass277.13
IUPAC Name6-[(2E,5Z)-7-chloroocta-2,5,7-trien-3-yl]-2-N,3-N-dimethyl-1,4-dihydropyridine-2,3-diimine
SMILESC=C(Cl)/C=C\C/C(=C\C)C1=CCC(=N\C)/C(=N\C)N1
InChIInChI=1S/C15H20ClN3/c1-5-12(8-6-7-11(2)16)13-9-10-14(17-3)15(18-4)19-13/h5-7,9H,2,8,10H2,1,3-4H3,(H,18,19)/b7-6-,12-5+,17-14+
InChIKeyALXKMJPUTSNIPT-OGMFWERPSA-N
XLogP3.61
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2E,5Z)-7-chloroocta-2,5,7-trien-3-yl]-2-N,3-N-dimethyl-1,4-dihydropyridine-2,3-diimine?
The IUPAC name of 6-[(2E,5Z)-7-chloroocta-2,5,7-trien-3-yl]-2-N,3-N-dimethyl-1,4-dihydropyridine-2,3-diimine (CID 137257105) is 6-[(2E,5Z)-7-chloroocta-2,5,7-trien-3-yl]-2-N,3-N-dimethyl-1,4-dihydropyridine-2,3-diimine.
What is the SMILES notation for 6-[(2E,5Z)-7-chloroocta-2,5,7-trien-3-yl]-2-N,3-N-dimethyl-1,4-dihydropyridine-2,3-diimine?
The canonical SMILES for 6-[(2E,5Z)-7-chloroocta-2,5,7-trien-3-yl]-2-N,3-N-dimethyl-1,4-dihydropyridine-2,3-diimine is C=C(Cl)/C=C\C/C(=C\C)C1=CCC(=N\C)/C(=N\C)N1.
What is the InChIKey of 6-[(2E,5Z)-7-chloroocta-2,5,7-trien-3-yl]-2-N,3-N-dimethyl-1,4-dihydropyridine-2,3-diimine?
The InChIKey is ALXKMJPUTSNIPT-OGMFWERPSA-N. The full InChI is InChI=1S/C15H20ClN3/c1-5-12(8-6-7-11(2)16)13-9-10-14(17-3)15(18-4)19-13/h5-7,9H,2,8,10H2,1,3-4H3,(H,18,19)/b7-6-,12-5+,17-14+.
What are the key properties of 6-[(2E,5Z)-7-chloroocta-2,5,7-trien-3-yl]-2-N,3-N-dimethyl-1,4-dihydropyridine-2,3-diimine?
6-[(2E,5Z)-7-chloroocta-2,5,7-trien-3-yl]-2-N,3-N-dimethyl-1,4-dihydropyridine-2,3-diimine has a molecular weight of 277.80 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E,5Z)-7-chloroocta-2,5,7-trien-3-yl]-2-N,3-N-dimethyl-1,4-dihydropyridine-2,3-diimine is sourced from PubChem (CID 137257105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).