[(E)-1-(3,4-dichlorophenyl)-8-methyl-3-oxonon-1-en-4-yl]-dimethylazanium chloride

C18H26Cl3NO — CID 6434401

IUPAC[(E)-1-(3,4-dichlorophenyl)-8-methyl-3-oxonon-1-en-4-yl]-dimethylazanium chloride
SMILESCC(C)CCCC(C(=O)/C=C/c1ccc(Cl)c(Cl)c1)[NH+](C)C.[Cl-]
InChIInChI=1S/C18H25Cl2NO.ClH/c1-13(2)6-5-7-17(21(3)4)18(22)11-9-14-8-10-15(19)16(20)12-14;/h8-13,17H,5-7H2,1-4H3;1H/b11-9+;
InChIKeyLCJAFSSFRIZXOX-LBEJWNQZSA-N
MW378.77 g/mol
LogP0.92
Rot. Bonds8

About [(E)-1-(3,4-dichlorophenyl)-8-methyl-3-oxonon-1-en-4-yl]-dimethylazanium chloride

[(E)-1-(3,4-dichlorophenyl)-8-methyl-3-oxonon-1-en-4-yl]-dimethylazanium chloride (PubChem CID 6434401) has the molecular formula C18H26Cl3NO and a molecular weight of 378.77 g/mol. Its IUPAC name is [(E)-1-(3,4-dichlorophenyl)-8-methyl-3-oxonon-1-en-4-yl]-dimethylazanium chloride.

Molecular Properties

Compound Name[(E)-1-(3,4-dichlorophenyl)-8-methyl-3-oxonon-1-en-4-yl]-dimethylazanium chloride
PubChem CID6434401
Molecular FormulaC18H26Cl3NO
Molecular Weight378.77 g/mol
Exact Mass377.11
IUPAC Name[(E)-1-(3,4-dichlorophenyl)-8-methyl-3-oxonon-1-en-4-yl]-dimethylazanium chloride
SMILESCC(C)CCCC(C(=O)/C=C/c1ccc(Cl)c(Cl)c1)[NH+](C)C.[Cl-]
InChIInChI=1S/C18H25Cl2NO.ClH/c1-13(2)6-5-7-17(21(3)4)18(22)11-9-14-8-10-15(19)16(20)12-14;/h8-13,17H,5-7H2,1-4H3;1H/b11-9+;
InChIKeyLCJAFSSFRIZXOX-LBEJWNQZSA-N
XLogP0.92
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.77
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E)-1-(3,4-dichlorophenyl)-8-methyl-3-oxonon-1-en-4-yl]-dimethylazanium chloride 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 [(E)-1-(3,4-dichlorophenyl)-8-methyl-3-oxonon-1-en-4-yl]-dimethylazanium chloride?
The IUPAC name of [(E)-1-(3,4-dichlorophenyl)-8-methyl-3-oxonon-1-en-4-yl]-dimethylazanium chloride (CID 6434401) is [(E)-1-(3,4-dichlorophenyl)-8-methyl-3-oxonon-1-en-4-yl]-dimethylazanium chloride.
What is the SMILES notation for [(E)-1-(3,4-dichlorophenyl)-8-methyl-3-oxonon-1-en-4-yl]-dimethylazanium chloride?
The canonical SMILES for [(E)-1-(3,4-dichlorophenyl)-8-methyl-3-oxonon-1-en-4-yl]-dimethylazanium chloride is CC(C)CCCC(C(=O)/C=C/c1ccc(Cl)c(Cl)c1)[NH+](C)C.[Cl-].
What is the InChIKey of [(E)-1-(3,4-dichlorophenyl)-8-methyl-3-oxonon-1-en-4-yl]-dimethylazanium chloride?
The InChIKey is LCJAFSSFRIZXOX-LBEJWNQZSA-N. The full InChI is InChI=1S/C18H25Cl2NO.ClH/c1-13(2)6-5-7-17(21(3)4)18(22)11-9-14-8-10-15(19)16(20)12-14;/h8-13,17H,5-7H2,1-4H3;1H/b11-9+;.
What are the key properties of [(E)-1-(3,4-dichlorophenyl)-8-methyl-3-oxonon-1-en-4-yl]-dimethylazanium chloride?
[(E)-1-(3,4-dichlorophenyl)-8-methyl-3-oxonon-1-en-4-yl]-dimethylazanium chloride has a molecular weight of 378.77 g/mol, XLogP of 0.92, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(3,4-dichlorophenyl)-8-methyl-3-oxonon-1-en-4-yl]-dimethylazanium chloride is sourced from PubChem (CID 6434401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).