ethane;2-[(3E,6Z)-octa-1,3,6-trien-4-yl]-4,5-dihydro-1H-imidazole

C13H22N2 — CID 143232696

IUPACethane;2-[(3E,6Z)-octa-1,3,6-trien-4-yl]-4,5-dihydro-1H-imidazole
SMILESC=C/C=C(\C/C=C\C)C1=NCCN1.CC
InChIInChI=1S/C11H16N2.C2H6/c1-3-5-7-10(6-4-2)11-12-8-9-13-11;1-2/h3-6H,2,7-9H2,1H3,(H,12,13);1-2H3/b5-3-,10-6+;
InChIKeyZOXXDHDKAGKXRX-IULRTABXSA-N
MW206.33 g/mol
LogP3.09
Rot. Bonds4

About ethane;2-[(3E,6Z)-octa-1,3,6-trien-4-yl]-4,5-dihydro-1H-imidazole

ethane;2-[(3E,6Z)-octa-1,3,6-trien-4-yl]-4,5-dihydro-1H-imidazole (PubChem CID 143232696) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is ethane;2-[(3E,6Z)-octa-1,3,6-trien-4-yl]-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Nameethane;2-[(3E,6Z)-octa-1,3,6-trien-4-yl]-4,5-dihydro-1H-imidazole
PubChem CID143232696
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Nameethane;2-[(3E,6Z)-octa-1,3,6-trien-4-yl]-4,5-dihydro-1H-imidazole
SMILESC=C/C=C(\C/C=C\C)C1=NCCN1.CC
InChIInChI=1S/C11H16N2.C2H6/c1-3-5-7-10(6-4-2)11-12-8-9-13-11;1-2/h3-6H,2,7-9H2,1H3,(H,12,13);1-2H3/b5-3-,10-6+;
InChIKeyZOXXDHDKAGKXRX-IULRTABXSA-N
XLogP3.09
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3E,5E)-6-fluoro-5-[2-[(7Z)-2-methyl-9H-benzo[8]annulen-1-yl]ethyl]hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-imidazole
CID 143153091
2-[(3E,5E)-hepta-3,5-dienyl]-4,5-dihydro-1H-imidazole
CID 101024438
2-cyclohexa-1,3-dien-1-yl-4,5-dihydro-1H-imidazole
CID 20467551
2-[5-(4,5-dihydro-1H-imidazol-2-yl)-1-methylcyclohexa-2,4-dien-1-yl]-4,5-dihydro-1H-imidazole
CID 20476312
2,6-dimethyl-3a,7a-dihydro-1H-benzimidazole
CID 20641728
2-penta-1,3-dien-3-yl-4,5-dihydro-1H-imidazole
CID 54153772
2-methyl-N'-propan-2-yl-3a,7a-dihydro-3H-benzimidazole-5-carboximidamide
CID 58856209
3-(4,5-dihydro-1H-imidazol-2-yl)non-4-en-1-amine
CID 70518344
2-[4-(5,5-Dimethyl-1,4-dihydroimidazol-2-yl)cyclohexa-1,5-dien-1-yl]ethanamine
CID 70920193
ethane-1,2-diamine;2-tetratriaconta-14,16,18-trien-17-yl-4,5-dihydro-1H-imidazole
CID 88831703
4-methyl-2-propyl-3a,7a-dihydro-1H-benzimidazole
CID 89098003
1-N-[(3E,4Z)-6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4-(aminomethylidene)-3-prop-2-enylidene-2-pyridinyl]-2-methylpropane-1,2-diamine
CID 89231364

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(3E,6Z)-octa-1,3,6-trien-4-yl]-4,5-dihydro-1H-imidazole?
The IUPAC name of ethane;2-[(3E,6Z)-octa-1,3,6-trien-4-yl]-4,5-dihydro-1H-imidazole (CID 143232696) is ethane;2-[(3E,6Z)-octa-1,3,6-trien-4-yl]-4,5-dihydro-1H-imidazole.
What is the SMILES notation for ethane;2-[(3E,6Z)-octa-1,3,6-trien-4-yl]-4,5-dihydro-1H-imidazole?
The canonical SMILES for ethane;2-[(3E,6Z)-octa-1,3,6-trien-4-yl]-4,5-dihydro-1H-imidazole is C=C/C=C(\C/C=C\C)C1=NCCN1.CC.
What is the InChIKey of ethane;2-[(3E,6Z)-octa-1,3,6-trien-4-yl]-4,5-dihydro-1H-imidazole?
The InChIKey is ZOXXDHDKAGKXRX-IULRTABXSA-N. The full InChI is InChI=1S/C11H16N2.C2H6/c1-3-5-7-10(6-4-2)11-12-8-9-13-11;1-2/h3-6H,2,7-9H2,1H3,(H,12,13);1-2H3/b5-3-,10-6+;.
What are the key properties of ethane;2-[(3E,6Z)-octa-1,3,6-trien-4-yl]-4,5-dihydro-1H-imidazole?
ethane;2-[(3E,6Z)-octa-1,3,6-trien-4-yl]-4,5-dihydro-1H-imidazole has a molecular weight of 206.33 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(3E,6Z)-octa-1,3,6-trien-4-yl]-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 143232696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).