dimethyl-[(4-methylphenyl)methyl]-[3-(tetradecanoylamino)propyl]azanium

C27H49N2O+ — CID 156846775

IUPACdimethyl-[(4-methylphenyl)methyl]-[3-(tetradecanoylamino)propyl]azanium
SMILESCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1ccc(C)cc1
InChIInChI=1S/C27H48N2O/c1-5-6-7-8-9-10-11-12-13-14-15-17-27(30)28-22-16-23-29(3,4)24-26-20-18-25(2)19-21-26/h18-21H,5-17,22-24H2,1-4H3/p+1
InChIKeySMCXRDOOPAAXSY-UHFFFAOYSA-O
MW417.70 g/mol
LogP6.78
Rot. Bonds18

About dimethyl-[(4-methylphenyl)methyl]-[3-(tetradecanoylamino)propyl]azanium

dimethyl-[(4-methylphenyl)methyl]-[3-(tetradecanoylamino)propyl]azanium (PubChem CID 156846775) has the molecular formula C27H49N2O+ and a molecular weight of 417.70 g/mol. Its IUPAC name is dimethyl-[(4-methylphenyl)methyl]-[3-(tetradecanoylamino)propyl]azanium.

Molecular Properties

Compound Namedimethyl-[(4-methylphenyl)methyl]-[3-(tetradecanoylamino)propyl]azanium
PubChem CID156846775
Molecular FormulaC27H49N2O+
Molecular Weight417.70 g/mol
Exact Mass417.38
IUPAC Namedimethyl-[(4-methylphenyl)methyl]-[3-(tetradecanoylamino)propyl]azanium
SMILESCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1ccc(C)cc1
InChIInChI=1S/C27H48N2O/c1-5-6-7-8-9-10-11-12-13-14-15-17-27(30)28-22-16-23-29(3,4)24-26-20-18-25(2)19-21-26/h18-21H,5-17,22-24H2,1-4H3/p+1
InChIKeySMCXRDOOPAAXSY-UHFFFAOYSA-O
XLogP6.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.70
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

benzyl-dimethyl-[3-(nonadecanoylamino)propyl]azanium
CID 101212819
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
N-[(4-methylphenyl)methyl]heptanamide
CID 4159981
N-[(4-methylphenyl)methyl]hexadecanamide
CID 11111158
2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide
CID 141035948
carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium hydroxide
CID 21150963
3-(dodecanoylamino)propyl-dimethyl-(2-oxopropyl)azanium
CID 118403102
3-(docosanoylamino)propyl-dimethyl-(2-oxopropyl)azanium
CID 162027110
acetic acid;dodecyl-[[4-[[dodecyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium
CID 173275100
trimethyl-[3-(octadecanoylamino)propyl]azanium chloride
CID 3015139
dimethyl-prop-2-enyl-[3-(tetradecanoylamino)propyl]azanium
CID 22770245

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(4-methylphenyl)methyl]-[3-(tetradecanoylamino)propyl]azanium?
The IUPAC name of dimethyl-[(4-methylphenyl)methyl]-[3-(tetradecanoylamino)propyl]azanium (CID 156846775) is dimethyl-[(4-methylphenyl)methyl]-[3-(tetradecanoylamino)propyl]azanium.
What is the SMILES notation for dimethyl-[(4-methylphenyl)methyl]-[3-(tetradecanoylamino)propyl]azanium?
The canonical SMILES for dimethyl-[(4-methylphenyl)methyl]-[3-(tetradecanoylamino)propyl]azanium is CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1ccc(C)cc1.
What is the InChIKey of dimethyl-[(4-methylphenyl)methyl]-[3-(tetradecanoylamino)propyl]azanium?
The InChIKey is SMCXRDOOPAAXSY-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H48N2O/c1-5-6-7-8-9-10-11-12-13-14-15-17-27(30)28-22-16-23-29(3,4)24-26-20-18-25(2)19-21-26/h18-21H,5-17,22-24H2,1-4H3/p+1.
What are the key properties of dimethyl-[(4-methylphenyl)methyl]-[3-(tetradecanoylamino)propyl]azanium?
dimethyl-[(4-methylphenyl)methyl]-[3-(tetradecanoylamino)propyl]azanium has a molecular weight of 417.70 g/mol, XLogP of 6.78, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(4-methylphenyl)methyl]-[3-(tetradecanoylamino)propyl]azanium is sourced from PubChem (CID 156846775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).