(2Z,4E)-4,8-dimethyl-9-(methylamino)nona-2,4-dienimidoyl bromide

C12H21BrN2 — CID 166992242

IUPAC(2Z,4E)-4,8-dimethyl-9-(methylamino)nona-2,4-dienimidoyl bromide
SMILES[H]/N=C(Br)/C=C\C(C)=C\CCC(C)CNC
InChIInChI=1S/C12H21BrN2/c1-10(7-8-12(13)14)5-4-6-11(2)9-15-3/h5,7-8,11,14-15H,4,6,9H2,1-3H3/b8-7-,10-5+,14-12-
InChIKeyWQRLWANAJVMYFA-OBMRLOGQSA-N
MW273.22 g/mol
LogP3.50
Rot. Bonds7

About (2Z,4E)-4,8-dimethyl-9-(methylamino)nona-2,4-dienimidoyl bromide

(2Z,4E)-4,8-dimethyl-9-(methylamino)nona-2,4-dienimidoyl bromide (PubChem CID 166992242) has the molecular formula C12H21BrN2 and a molecular weight of 273.22 g/mol. Its IUPAC name is (2Z,4E)-4,8-dimethyl-9-(methylamino)nona-2,4-dienimidoyl bromide.

Molecular Properties

Compound Name(2Z,4E)-4,8-dimethyl-9-(methylamino)nona-2,4-dienimidoyl bromide
PubChem CID166992242
Molecular FormulaC12H21BrN2
Molecular Weight273.22 g/mol
Exact Mass272.09
IUPAC Name(2Z,4E)-4,8-dimethyl-9-(methylamino)nona-2,4-dienimidoyl bromide
SMILES[H]/N=C(Br)/C=C\C(C)=C\CCC(C)CNC
InChIInChI=1S/C12H21BrN2/c1-10(7-8-12(13)14)5-4-6-11(2)9-15-3/h5,7-8,11,14-15H,4,6,9H2,1-3H3/b8-7-,10-5+,14-12-
InChIKeyWQRLWANAJVMYFA-OBMRLOGQSA-N
XLogP3.50
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 53.50
H-Bond Donors ≤ 52
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 (2Z,4E)-4,8-dimethyl-9-(methylamino)nona-2,4-dienimidoyl bromide?
The IUPAC name of (2Z,4E)-4,8-dimethyl-9-(methylamino)nona-2,4-dienimidoyl bromide (CID 166992242) is (2Z,4E)-4,8-dimethyl-9-(methylamino)nona-2,4-dienimidoyl bromide.
What is the SMILES notation for (2Z,4E)-4,8-dimethyl-9-(methylamino)nona-2,4-dienimidoyl bromide?
The canonical SMILES for (2Z,4E)-4,8-dimethyl-9-(methylamino)nona-2,4-dienimidoyl bromide is [H]/N=C(Br)/C=C\C(C)=C\CCC(C)CNC.
What is the InChIKey of (2Z,4E)-4,8-dimethyl-9-(methylamino)nona-2,4-dienimidoyl bromide?
The InChIKey is WQRLWANAJVMYFA-OBMRLOGQSA-N. The full InChI is InChI=1S/C12H21BrN2/c1-10(7-8-12(13)14)5-4-6-11(2)9-15-3/h5,7-8,11,14-15H,4,6,9H2,1-3H3/b8-7-,10-5+,14-12-.
What are the key properties of (2Z,4E)-4,8-dimethyl-9-(methylamino)nona-2,4-dienimidoyl bromide?
(2Z,4E)-4,8-dimethyl-9-(methylamino)nona-2,4-dienimidoyl bromide has a molecular weight of 273.22 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-4,8-dimethyl-9-(methylamino)nona-2,4-dienimidoyl bromide is sourced from PubChem (CID 166992242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).