tributyl-[(4-methylphenyl)methyl]azanium chloride

C20H36ClN — CID 19429992

IUPACtributyl-[(4-methylphenyl)methyl]azanium chloride
SMILESCCCC[N+](CCCC)(CCCC)Cc1ccc(C)cc1.[Cl-]
InChIInChI=1S/C20H36N.ClH/c1-5-8-15-21(16-9-6-2,17-10-7-3)18-20-13-11-19(4)12-14-20;/h11-14H,5-10,15-18H2,1-4H3;1H/q+1;/p-1
InChIKeyTVLHUELDZMHRPE-UHFFFAOYSA-M
MW325.97 g/mol
LogP2.72
Rot. Bonds11

About tributyl-[(4-methylphenyl)methyl]azanium chloride

tributyl-[(4-methylphenyl)methyl]azanium chloride (PubChem CID 19429992) has the molecular formula C20H36ClN and a molecular weight of 325.97 g/mol. Its IUPAC name is tributyl-[(4-methylphenyl)methyl]azanium chloride.

Molecular Properties

Compound Nametributyl-[(4-methylphenyl)methyl]azanium chloride
PubChem CID19429992
Molecular FormulaC20H36ClN
Molecular Weight325.97 g/mol
Exact Mass325.25
IUPAC Nametributyl-[(4-methylphenyl)methyl]azanium chloride
SMILESCCCC[N+](CCCC)(CCCC)Cc1ccc(C)cc1.[Cl-]
InChIInChI=1S/C20H36N.ClH/c1-5-8-15-21(16-9-6-2,17-10-7-3)18-20-13-11-19(4)12-14-20;/h11-14H,5-10,15-18H2,1-4H3;1H/q+1;/p-1
InChIKeyTVLHUELDZMHRPE-UHFFFAOYSA-M
XLogP2.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.97
LogP ≤ 52.72
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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Related Compounds

benzyl(tributyl)azanium;chloride;hydrate
CID 141006059
benzyl(tributyl)azanium;4-methylbenzenesulfonate
CID 87092683
benzyl(tributyl)azanium;bromide;hydrate
CID 156632314
benzyl-butyl-didodecylazanium
CID 156729719
triethyl-[(4-methylphenyl)methyl]azanium hydroxide
CID 23165760
benzyl-tri(tetradecyl)azanium
CID 90292155
benzyl-dipropyl-undecylazanium chloride
CID 20525514
benzyl-dioctyl-propylazanium chloride
CID 88724211
benzyl(triheptyl)azanium bromide
CID 88807131
benzyl-(4-bromobutyl)-dibutylazanium
CID 168867163
benzyl(tributyl)azanium;ethanesulfonate
CID 87092693
benzyl-heptadecyl-dipropylazanium
CID 160895154

Frequently Asked Questions

What is the IUPAC name of tributyl-[(4-methylphenyl)methyl]azanium chloride?
The IUPAC name of tributyl-[(4-methylphenyl)methyl]azanium chloride (CID 19429992) is tributyl-[(4-methylphenyl)methyl]azanium chloride.
What is the SMILES notation for tributyl-[(4-methylphenyl)methyl]azanium chloride?
The canonical SMILES for tributyl-[(4-methylphenyl)methyl]azanium chloride is CCCC[N+](CCCC)(CCCC)Cc1ccc(C)cc1.[Cl-].
What is the InChIKey of tributyl-[(4-methylphenyl)methyl]azanium chloride?
The InChIKey is TVLHUELDZMHRPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H36N.ClH/c1-5-8-15-21(16-9-6-2,17-10-7-3)18-20-13-11-19(4)12-14-20;/h11-14H,5-10,15-18H2,1-4H3;1H/q+1;/p-1.
What are the key properties of tributyl-[(4-methylphenyl)methyl]azanium chloride?
tributyl-[(4-methylphenyl)methyl]azanium chloride has a molecular weight of 325.97 g/mol, XLogP of 2.72, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[(4-methylphenyl)methyl]azanium chloride is sourced from PubChem (CID 19429992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).