(3,4-dichlorophenyl)methyl-ethyl-dimethylazanium chloride

C11H16Cl3N — CID 154734522

IUPAC(3,4-dichlorophenyl)methyl-ethyl-dimethylazanium chloride
SMILESCC[N+](C)(C)Cc1ccc(Cl)c(Cl)c1.[Cl-]
InChIInChI=1S/C11H16Cl2N.ClH/c1-4-14(2,3)8-9-5-6-10(12)11(13)7-9;/h5-7H,4,8H2,1-3H3;1H/q+1;/p-1
InChIKeyKKGRQRGEJGKMSI-UHFFFAOYSA-M
MW268.62 g/mol
LogP0.59
Rot. Bonds3

About (3,4-dichlorophenyl)methyl-ethyl-dimethylazanium chloride

(3,4-dichlorophenyl)methyl-ethyl-dimethylazanium chloride (PubChem CID 154734522) has the molecular formula C11H16Cl3N and a molecular weight of 268.62 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl-ethyl-dimethylazanium chloride.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl-ethyl-dimethylazanium chloride
PubChem CID154734522
Molecular FormulaC11H16Cl3N
Molecular Weight268.62 g/mol
Exact Mass267.03
IUPAC Name(3,4-dichlorophenyl)methyl-ethyl-dimethylazanium chloride
SMILESCC[N+](C)(C)Cc1ccc(Cl)c(Cl)c1.[Cl-]
InChIInChI=1S/C11H16Cl2N.ClH/c1-4-14(2,3)8-9-5-6-10(12)11(13)7-9;/h5-7H,4,8H2,1-3H3;1H/q+1;/p-1
InChIKeyKKGRQRGEJGKMSI-UHFFFAOYSA-M
XLogP0.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.62
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl-ethyl-dimethylazanium chloride?
The IUPAC name of (3,4-dichlorophenyl)methyl-ethyl-dimethylazanium chloride (CID 154734522) is (3,4-dichlorophenyl)methyl-ethyl-dimethylazanium chloride.
What is the SMILES notation for (3,4-dichlorophenyl)methyl-ethyl-dimethylazanium chloride?
The canonical SMILES for (3,4-dichlorophenyl)methyl-ethyl-dimethylazanium chloride is CC[N+](C)(C)Cc1ccc(Cl)c(Cl)c1.[Cl-].
What is the InChIKey of (3,4-dichlorophenyl)methyl-ethyl-dimethylazanium chloride?
The InChIKey is KKGRQRGEJGKMSI-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16Cl2N.ClH/c1-4-14(2,3)8-9-5-6-10(12)11(13)7-9;/h5-7H,4,8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (3,4-dichlorophenyl)methyl-ethyl-dimethylazanium chloride?
(3,4-dichlorophenyl)methyl-ethyl-dimethylazanium chloride has a molecular weight of 268.62 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl-ethyl-dimethylazanium chloride is sourced from PubChem (CID 154734522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).