(2E,4E,6E)-5-bromo-2,7-dimethyl-1-(4-methylpiperazin-1-yl)nona-2,4,6-trien-1-imine

C16H26BrN3 — CID 143991383

IUPAC(2E,4E,6E)-5-bromo-2,7-dimethyl-1-(4-methylpiperazin-1-yl)nona-2,4,6-trien-1-imine
SMILES[H]/N=C(C(\C)=C\C=C(Br)/C=C(\C)CC)/N1CCN(C)CC1
InChIInChI=1S/C16H26BrN3/c1-5-13(2)12-15(17)7-6-14(3)16(18)20-10-8-19(4)9-11-20/h6-7,12,18H,5,8-11H2,1-4H3/b13-12+,14-6+,15-7+,18-16+
InChIKeyDPPMMVVCZGZDIF-WWBNUKHQSA-N
MW340.31 g/mol
LogP3.79
Rot. Bonds4

About (2E,4E,6E)-5-bromo-2,7-dimethyl-1-(4-methylpiperazin-1-yl)nona-2,4,6-trien-1-imine

(2E,4E,6E)-5-bromo-2,7-dimethyl-1-(4-methylpiperazin-1-yl)nona-2,4,6-trien-1-imine (PubChem CID 143991383) has the molecular formula C16H26BrN3 and a molecular weight of 340.31 g/mol. Its IUPAC name is (2E,4E,6E)-5-bromo-2,7-dimethyl-1-(4-methylpiperazin-1-yl)nona-2,4,6-trien-1-imine.

Molecular Properties

Compound Name(2E,4E,6E)-5-bromo-2,7-dimethyl-1-(4-methylpiperazin-1-yl)nona-2,4,6-trien-1-imine
PubChem CID143991383
Molecular FormulaC16H26BrN3
Molecular Weight340.31 g/mol
Exact Mass339.13
IUPAC Name(2E,4E,6E)-5-bromo-2,7-dimethyl-1-(4-methylpiperazin-1-yl)nona-2,4,6-trien-1-imine
SMILES[H]/N=C(C(\C)=C\C=C(Br)/C=C(\C)CC)/N1CCN(C)CC1
InChIInChI=1S/C16H26BrN3/c1-5-13(2)12-15(17)7-6-14(3)16(18)20-10-8-19(4)9-11-20/h6-7,12,18H,5,8-11H2,1-4H3/b13-12+,14-6+,15-7+,18-16+
InChIKeyDPPMMVVCZGZDIF-WWBNUKHQSA-N
XLogP3.79
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E,6E)-5-bromo-2,7-dimethyl-1-(4-methylpiperazin-1-yl)nona-2,4,6-trien-1-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-5-bromo-2,7-dimethyl-1-(4-methylpiperazin-1-yl)nona-2,4,6-trien-1-imine?
The IUPAC name of (2E,4E,6E)-5-bromo-2,7-dimethyl-1-(4-methylpiperazin-1-yl)nona-2,4,6-trien-1-imine (CID 143991383) is (2E,4E,6E)-5-bromo-2,7-dimethyl-1-(4-methylpiperazin-1-yl)nona-2,4,6-trien-1-imine.
What is the SMILES notation for (2E,4E,6E)-5-bromo-2,7-dimethyl-1-(4-methylpiperazin-1-yl)nona-2,4,6-trien-1-imine?
The canonical SMILES for (2E,4E,6E)-5-bromo-2,7-dimethyl-1-(4-methylpiperazin-1-yl)nona-2,4,6-trien-1-imine is [H]/N=C(C(\C)=C\C=C(Br)/C=C(\C)CC)/N1CCN(C)CC1.
What is the InChIKey of (2E,4E,6E)-5-bromo-2,7-dimethyl-1-(4-methylpiperazin-1-yl)nona-2,4,6-trien-1-imine?
The InChIKey is DPPMMVVCZGZDIF-WWBNUKHQSA-N. The full InChI is InChI=1S/C16H26BrN3/c1-5-13(2)12-15(17)7-6-14(3)16(18)20-10-8-19(4)9-11-20/h6-7,12,18H,5,8-11H2,1-4H3/b13-12+,14-6+,15-7+,18-16+.
What are the key properties of (2E,4E,6E)-5-bromo-2,7-dimethyl-1-(4-methylpiperazin-1-yl)nona-2,4,6-trien-1-imine?
(2E,4E,6E)-5-bromo-2,7-dimethyl-1-(4-methylpiperazin-1-yl)nona-2,4,6-trien-1-imine has a molecular weight of 340.31 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-5-bromo-2,7-dimethyl-1-(4-methylpiperazin-1-yl)nona-2,4,6-trien-1-imine is sourced from PubChem (CID 143991383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).