(3,4-dichlorophenyl)methyl-dimethyl-(1-oxo-1-propoxydodecan-2-yl)azanium

C24H40Cl2NO2+ — CID 4077997

IUPAC(3,4-dichlorophenyl)methyl-dimethyl-(1-oxo-1-propoxydodecan-2-yl)azanium
SMILESCCCCCCCCCCC(C(=O)OCCC)[N+](C)(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H40Cl2NO2/c1-5-7-8-9-10-11-12-13-14-23(24(28)29-17-6-2)27(3,4)19-20-15-16-21(25)22(26)18-20/h15-16,18,23H,5-14,17,19H2,1-4H3/q+1
InChIKeyMAOHBPQBENRTJV-UHFFFAOYSA-N
MW445.50 g/mol
LogP7.42
Rot. Bonds15

About (3,4-dichlorophenyl)methyl-dimethyl-(1-oxo-1-propoxydodecan-2-yl)azanium

(3,4-dichlorophenyl)methyl-dimethyl-(1-oxo-1-propoxydodecan-2-yl)azanium (PubChem CID 4077997) has the molecular formula C24H40Cl2NO2+ and a molecular weight of 445.50 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl-dimethyl-(1-oxo-1-propoxydodecan-2-yl)azanium.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl-dimethyl-(1-oxo-1-propoxydodecan-2-yl)azanium
PubChem CID4077997
Molecular FormulaC24H40Cl2NO2+
Molecular Weight445.50 g/mol
Exact Mass444.24
IUPAC Name(3,4-dichlorophenyl)methyl-dimethyl-(1-oxo-1-propoxydodecan-2-yl)azanium
SMILESCCCCCCCCCCC(C(=O)OCCC)[N+](C)(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H40Cl2NO2/c1-5-7-8-9-10-11-12-13-14-23(24(28)29-17-6-2)27(3,4)19-20-15-16-21(25)22(26)18-20/h15-16,18,23H,5-14,17,19H2,1-4H3/q+1
InChIKeyMAOHBPQBENRTJV-UHFFFAOYSA-N
XLogP7.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.50
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

(3,4-dichlorophenyl)methyl docosanoate
CID 90980389
benzyl-[(2R)-1-cyclohexyloxy-1-oxododecan-2-yl]-dimethylazanium
CID 98129648
(1-butoxy-1-oxohexadecan-2-yl)-trimethylazanium
CID 51059941
(1-butoxy-1-oxododecan-2-yl)-trimethylazanium
CID 51059959
(3,4-dichlorophenyl)methyl-dimethyl-propan-2-ylazanium
CID 147750736
1,2-dichloro-4-(2-chlorononyl)benzene
CID 55223341
(1-hexoxy-1-oxododecan-2-yl)-trimethylazanium bromide
CID 51059952
N-[(3,4-dichlorophenyl)methyl]-2-ethylnonanamide
CID 150273254
butyl 2-[[2-(3,4-dichlorophenyl)acetyl]amino]butanoate
CID 67636937
N-[(3,4-dichlorophenyl)methyl]nonanamide
CID 4058649
heptyl 3,4-dichlorobenzoate
CID 122397829
N-[(3,4-dichlorophenyl)methyl]-N-heptan-2-ylcarbamoyl iodide
CID 142120865

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl-dimethyl-(1-oxo-1-propoxydodecan-2-yl)azanium?
The IUPAC name of (3,4-dichlorophenyl)methyl-dimethyl-(1-oxo-1-propoxydodecan-2-yl)azanium (CID 4077997) is (3,4-dichlorophenyl)methyl-dimethyl-(1-oxo-1-propoxydodecan-2-yl)azanium.
What is the SMILES notation for (3,4-dichlorophenyl)methyl-dimethyl-(1-oxo-1-propoxydodecan-2-yl)azanium?
The canonical SMILES for (3,4-dichlorophenyl)methyl-dimethyl-(1-oxo-1-propoxydodecan-2-yl)azanium is CCCCCCCCCCC(C(=O)OCCC)[N+](C)(C)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3,4-dichlorophenyl)methyl-dimethyl-(1-oxo-1-propoxydodecan-2-yl)azanium?
The InChIKey is MAOHBPQBENRTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40Cl2NO2/c1-5-7-8-9-10-11-12-13-14-23(24(28)29-17-6-2)27(3,4)19-20-15-16-21(25)22(26)18-20/h15-16,18,23H,5-14,17,19H2,1-4H3/q+1.
What are the key properties of (3,4-dichlorophenyl)methyl-dimethyl-(1-oxo-1-propoxydodecan-2-yl)azanium?
(3,4-dichlorophenyl)methyl-dimethyl-(1-oxo-1-propoxydodecan-2-yl)azanium has a molecular weight of 445.50 g/mol, XLogP of 7.42, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl-dimethyl-(1-oxo-1-propoxydodecan-2-yl)azanium is sourced from PubChem (CID 4077997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).