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

C₂₇H₄₉N₂O+ — CID 156846775

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 Name: Dimethyl-[(4-methylphenyl)methyl]-[3-(tetradecanoylamino)propyl]azanium
• PubChem CID: 156846775
• Molecular Formula: C₂₇H₄₉N₂O+
• Molecular Weight: 417.70 g/mol
• Exact Mass: 417.38
• IUPAC Name: dimethyl-[(4-methylphenyl)methyl]-[3-(tetradecanoylamino)propyl]azanium
• SMILES: CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1ccc(C)cc1
• InChI: 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
• InChIKey: SMCXRDOOPAAXSY-UHFFFAOYSA-O
• XLogP: 6.78
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 18
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.70
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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).

Sources

• PubChem CID 156846775 — identifiers, structure, computed properties (public domain)

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