N-[(1E,4Z)-6-bromo-2-methyl-3-methylidenehepta-1,4,6-trienyl]prop-2-en-1-imine;ethane

C14H20BrN — CID 144768200

IUPACN-[(1E,4Z)-6-bromo-2-methyl-3-methylidenehepta-1,4,6-trienyl]prop-2-en-1-imine;ethane
SMILESC=C/C=N/C=C(\C)C(=C)/C=C\C(=C)Br.CC
InChIInChI=1S/C12H14BrN.C2H6/c1-5-8-14-9-11(3)10(2)6-7-12(4)13;1-2/h5-9H,1-2,4H2,3H3;1-2H3/b7-6-,11-9+,14-8+;
InChIKeyGMPKZFJNQNYQCI-YVSOXBNPSA-N
MW282.23 g/mol
LogP5.19
Rot. Bonds5

About N-[(1E,4Z)-6-bromo-2-methyl-3-methylidenehepta-1,4,6-trienyl]prop-2-en-1-imine;ethane

N-[(1E,4Z)-6-bromo-2-methyl-3-methylidenehepta-1,4,6-trienyl]prop-2-en-1-imine;ethane (PubChem CID 144768200) has the molecular formula C14H20BrN and a molecular weight of 282.23 g/mol. Its IUPAC name is N-[(1E,4Z)-6-bromo-2-methyl-3-methylidenehepta-1,4,6-trienyl]prop-2-en-1-imine;ethane.

Molecular Properties

Compound NameN-[(1E,4Z)-6-bromo-2-methyl-3-methylidenehepta-1,4,6-trienyl]prop-2-en-1-imine;ethane
PubChem CID144768200
Molecular FormulaC14H20BrN
Molecular Weight282.23 g/mol
Exact Mass281.08
IUPAC NameN-[(1E,4Z)-6-bromo-2-methyl-3-methylidenehepta-1,4,6-trienyl]prop-2-en-1-imine;ethane
SMILESC=C/C=N/C=C(\C)C(=C)/C=C\C(=C)Br.CC
InChIInChI=1S/C12H14BrN.C2H6/c1-5-8-14-9-11(3)10(2)6-7-12(4)13;1-2/h5-9H,1-2,4H2,3H3;1-2H3/b7-6-,11-9+,14-8+;
InChIKeyGMPKZFJNQNYQCI-YVSOXBNPSA-N
XLogP5.19
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.23
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 N-[(1E,4Z)-6-bromo-2-methyl-3-methylidenehepta-1,4,6-trienyl]prop-2-en-1-imine;ethane?
The IUPAC name of N-[(1E,4Z)-6-bromo-2-methyl-3-methylidenehepta-1,4,6-trienyl]prop-2-en-1-imine;ethane (CID 144768200) is N-[(1E,4Z)-6-bromo-2-methyl-3-methylidenehepta-1,4,6-trienyl]prop-2-en-1-imine;ethane.
What is the SMILES notation for N-[(1E,4Z)-6-bromo-2-methyl-3-methylidenehepta-1,4,6-trienyl]prop-2-en-1-imine;ethane?
The canonical SMILES for N-[(1E,4Z)-6-bromo-2-methyl-3-methylidenehepta-1,4,6-trienyl]prop-2-en-1-imine;ethane is C=C/C=N/C=C(\C)C(=C)/C=C\C(=C)Br.CC.
What is the InChIKey of N-[(1E,4Z)-6-bromo-2-methyl-3-methylidenehepta-1,4,6-trienyl]prop-2-en-1-imine;ethane?
The InChIKey is GMPKZFJNQNYQCI-YVSOXBNPSA-N. The full InChI is InChI=1S/C12H14BrN.C2H6/c1-5-8-14-9-11(3)10(2)6-7-12(4)13;1-2/h5-9H,1-2,4H2,3H3;1-2H3/b7-6-,11-9+,14-8+;.
What are the key properties of N-[(1E,4Z)-6-bromo-2-methyl-3-methylidenehepta-1,4,6-trienyl]prop-2-en-1-imine;ethane?
N-[(1E,4Z)-6-bromo-2-methyl-3-methylidenehepta-1,4,6-trienyl]prop-2-en-1-imine;ethane has a molecular weight of 282.23 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,4Z)-6-bromo-2-methyl-3-methylidenehepta-1,4,6-trienyl]prop-2-en-1-imine;ethane is sourced from PubChem (CID 144768200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).