trimethyl-(2-octadecylphenyl)azanium chloride

C27H50ClN — CID 175314570

IUPACtrimethyl-(2-octadecylphenyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCCc1ccccc1[N+](C)(C)C.[Cl-]
InChIInChI=1S/C27H50N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-24-21-22-25-27(26)28(2,3)4;/h21-22,24-25H,5-20,23H2,1-4H3;1H/q+1;/p-1
InChIKeyBLWGCDHHERRGKI-UHFFFAOYSA-M
MW424.16 g/mol
LogP5.69
Rot. Bonds18

About trimethyl-(2-octadecylphenyl)azanium chloride

trimethyl-(2-octadecylphenyl)azanium chloride (PubChem CID 175314570) has the molecular formula C27H50ClN and a molecular weight of 424.16 g/mol. Its IUPAC name is trimethyl-(2-octadecylphenyl)azanium chloride.

Molecular Properties

Compound Nametrimethyl-(2-octadecylphenyl)azanium chloride
PubChem CID175314570
Molecular FormulaC27H50ClN
Molecular Weight424.16 g/mol
Exact Mass423.36
IUPAC Nametrimethyl-(2-octadecylphenyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCCc1ccccc1[N+](C)(C)C.[Cl-]
InChIInChI=1S/C27H50N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-24-21-22-25-27(26)28(2,3)4;/h21-22,24-25H,5-20,23H2,1-4H3;1H/q+1;/p-1
InChIKeyBLWGCDHHERRGKI-UHFFFAOYSA-M
XLogP5.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.16
LogP ≤ 55.69
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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Related Compounds

1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
1,2-dihexylbenzene;hydrate
CID 172833093
benzyl-(2-hexylphenyl)-dimethylazanium fluoride
CID 88826911
(2-decylphenyl)-dimethyl-(2-phenylethenyl)azanium chloride
CID 159140838
1-ethyl-2-henicosylbenzene
CID 141174443
2-dodecylphenol
CID 160834917
1,2-didecylbenzene;phosphonous acid
CID 70526437
N,N-dimethyl-1-(2-octadecylphenyl)methanamine
CID 19374198

Frequently Asked Questions

What is the IUPAC name of trimethyl-(2-octadecylphenyl)azanium chloride?
The IUPAC name of trimethyl-(2-octadecylphenyl)azanium chloride (CID 175314570) is trimethyl-(2-octadecylphenyl)azanium chloride.
What is the SMILES notation for trimethyl-(2-octadecylphenyl)azanium chloride?
The canonical SMILES for trimethyl-(2-octadecylphenyl)azanium chloride is CCCCCCCCCCCCCCCCCCc1ccccc1[N+](C)(C)C.[Cl-].
What is the InChIKey of trimethyl-(2-octadecylphenyl)azanium chloride?
The InChIKey is BLWGCDHHERRGKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H50N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-24-21-22-25-27(26)28(2,3)4;/h21-22,24-25H,5-20,23H2,1-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl-(2-octadecylphenyl)azanium chloride?
trimethyl-(2-octadecylphenyl)azanium chloride has a molecular weight of 424.16 g/mol, XLogP of 5.69, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-(2-octadecylphenyl)azanium chloride is sourced from PubChem (CID 175314570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).