ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dipropyl-4,5-dihydropyridazine

C21H38N2 — CID 144845015

IUPACethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dipropyl-4,5-dihydropyridazine
SMILESC=C/C=C(\C=C/C)C1=NN=CC(CCC)C1CCC.CC.CC
InChIInChI=1S/C17H26N2.2C2H6/c1-5-9-14(10-6-2)17-16(12-8-4)15(11-7-3)13-18-19-17;2*1-2/h5-6,9-10,13,15-16H,1,7-8,11-12H2,2-4H3;2*1-2H3/b10-6-,14-9+;;
InChIKeyROEZCSGRUIQIQX-JPHLOGLLSA-N
MW318.55 g/mol
LogP7.00
Rot. Bonds7

About ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dipropyl-4,5-dihydropyridazine

ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dipropyl-4,5-dihydropyridazine (PubChem CID 144845015) has the molecular formula C21H38N2 and a molecular weight of 318.55 g/mol. Its IUPAC name is ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dipropyl-4,5-dihydropyridazine.

Molecular Properties

Compound Nameethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dipropyl-4,5-dihydropyridazine
PubChem CID144845015
Molecular FormulaC21H38N2
Molecular Weight318.55 g/mol
Exact Mass318.30
IUPAC Nameethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dipropyl-4,5-dihydropyridazine
SMILESC=C/C=C(\C=C/C)C1=NN=CC(CCC)C1CCC.CC.CC
InChIInChI=1S/C17H26N2.2C2H6/c1-5-9-14(10-6-2)17-16(12-8-4)15(11-7-3)13-18-19-17;2*1-2/h5-6,9-10,13,15-16H,1,7-8,11-12H2,2-4H3;2*1-2H3/b10-6-,14-9+;;
InChIKeyROEZCSGRUIQIQX-JPHLOGLLSA-N
XLogP7.00
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dipropyl-4,5-dihydropyridazine?
The IUPAC name of ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dipropyl-4,5-dihydropyridazine (CID 144845015) is ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dipropyl-4,5-dihydropyridazine.
What is the SMILES notation for ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dipropyl-4,5-dihydropyridazine?
The canonical SMILES for ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dipropyl-4,5-dihydropyridazine is C=C/C=C(\C=C/C)C1=NN=CC(CCC)C1CCC.CC.CC.
What is the InChIKey of ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dipropyl-4,5-dihydropyridazine?
The InChIKey is ROEZCSGRUIQIQX-JPHLOGLLSA-N. The full InChI is InChI=1S/C17H26N2.2C2H6/c1-5-9-14(10-6-2)17-16(12-8-4)15(11-7-3)13-18-19-17;2*1-2/h5-6,9-10,13,15-16H,1,7-8,11-12H2,2-4H3;2*1-2H3/b10-6-,14-9+;;.
What are the key properties of ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dipropyl-4,5-dihydropyridazine?
ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dipropyl-4,5-dihydropyridazine has a molecular weight of 318.55 g/mol, XLogP of 7.00, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dipropyl-4,5-dihydropyridazine is sourced from PubChem (CID 144845015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).