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

C21H36Cl3N — CID 7605

IUPAC(3,4-dichlorophenyl)methyl-dodecyl-dimethylazanium chloride
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1ccc(Cl)c(Cl)c1.[Cl-]
InChIInChI=1S/C21H36Cl2N.ClH/c1-4-5-6-7-8-9-10-11-12-13-16-24(2,3)18-19-14-15-20(22)21(23)17-19;/h14-15,17H,4-13,16,18H2,1-3H3;1H/q+1;/p-1
InChIKeyYWMSPYAVKFABPD-UHFFFAOYSA-M
MW408.89 g/mol
LogP4.49
Rot. Bonds13

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

(3,4-dichlorophenyl)methyl-dodecyl-dimethylazanium chloride (PubChem CID 7605) has the molecular formula C21H36Cl3N and a molecular weight of 408.89 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl-dodecyl-dimethylazanium chloride.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl-dodecyl-dimethylazanium chloride
PubChem CID7605
Molecular FormulaC21H36Cl3N
Molecular Weight408.89 g/mol
Exact Mass407.19
IUPAC Name(3,4-dichlorophenyl)methyl-dodecyl-dimethylazanium chloride
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1ccc(Cl)c(Cl)c1.[Cl-]
InChIInChI=1S/C21H36Cl2N.ClH/c1-4-5-6-7-8-9-10-11-12-13-16-24(2,3)18-19-14-15-20(22)21(23)17-19;/h14-15,17H,4-13,16,18H2,1-3H3;1H/q+1;/p-1
InChIKeyYWMSPYAVKFABPD-UHFFFAOYSA-M
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-dodecyl-dimethylazanium chloride?
The IUPAC name of (3,4-dichlorophenyl)methyl-dodecyl-dimethylazanium chloride (CID 7605) is (3,4-dichlorophenyl)methyl-dodecyl-dimethylazanium chloride.
What is the SMILES notation for (3,4-dichlorophenyl)methyl-dodecyl-dimethylazanium chloride?
The canonical SMILES for (3,4-dichlorophenyl)methyl-dodecyl-dimethylazanium chloride is CCCCCCCCCCCC[N+](C)(C)Cc1ccc(Cl)c(Cl)c1.[Cl-].
What is the InChIKey of (3,4-dichlorophenyl)methyl-dodecyl-dimethylazanium chloride?
The InChIKey is YWMSPYAVKFABPD-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H36Cl2N.ClH/c1-4-5-6-7-8-9-10-11-12-13-16-24(2,3)18-19-14-15-20(22)21(23)17-19;/h14-15,17H,4-13,16,18H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (3,4-dichlorophenyl)methyl-dodecyl-dimethylazanium chloride?
(3,4-dichlorophenyl)methyl-dodecyl-dimethylazanium chloride has a molecular weight of 408.89 g/mol, XLogP of 4.49, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl-dodecyl-dimethylazanium chloride is sourced from PubChem (CID 7605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).