methoxymethyl-methyl-pentadecyl-(3-phenylprop-2-enoylamino)azanium

C27H47N2O2+ — CID 141348272

IUPACmethoxymethyl-methyl-pentadecyl-(3-phenylprop-2-enoylamino)azanium
SMILESCCCCCCCCCCCCCCC[N+](C)(COC)NC(=O)C=Cc1ccccc1
InChIInChI=1S/C27H46N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-24-29(2,25-31-3)28-27(30)23-22-26-20-17-16-18-21-26/h16-18,20-23H,4-15,19,24-25H2,1-3H3/p+1
InChIKeyZHHUFHUTFXLNEC-UHFFFAOYSA-O
MW431.69 g/mol
LogP6.87
Rot. Bonds19

About methoxymethyl-methyl-pentadecyl-(3-phenylprop-2-enoylamino)azanium

methoxymethyl-methyl-pentadecyl-(3-phenylprop-2-enoylamino)azanium (PubChem CID 141348272) has the molecular formula C27H47N2O2+ and a molecular weight of 431.69 g/mol. Its IUPAC name is methoxymethyl-methyl-pentadecyl-(3-phenylprop-2-enoylamino)azanium.

Molecular Properties

Compound Namemethoxymethyl-methyl-pentadecyl-(3-phenylprop-2-enoylamino)azanium
PubChem CID141348272
Molecular FormulaC27H47N2O2+
Molecular Weight431.69 g/mol
Exact Mass431.36
IUPAC Namemethoxymethyl-methyl-pentadecyl-(3-phenylprop-2-enoylamino)azanium
SMILESCCCCCCCCCCCCCCC[N+](C)(COC)NC(=O)C=Cc1ccccc1
InChIInChI=1S/C27H46N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-24-29(2,25-31-3)28-27(30)23-22-26-20-17-16-18-21-26/h16-18,20-23H,4-15,19,24-25H2,1-3H3/p+1
InChIKeyZHHUFHUTFXLNEC-UHFFFAOYSA-O
XLogP6.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.69
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze methoxymethyl-methyl-pentadecyl-(3-phenylprop-2-enoylamino)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methoxymethyl-methyl-pentadecyl-(3-phenylprop-2-enoylamino)azanium?
The IUPAC name of methoxymethyl-methyl-pentadecyl-(3-phenylprop-2-enoylamino)azanium (CID 141348272) is methoxymethyl-methyl-pentadecyl-(3-phenylprop-2-enoylamino)azanium.
What is the SMILES notation for methoxymethyl-methyl-pentadecyl-(3-phenylprop-2-enoylamino)azanium?
The canonical SMILES for methoxymethyl-methyl-pentadecyl-(3-phenylprop-2-enoylamino)azanium is CCCCCCCCCCCCCCC[N+](C)(COC)NC(=O)C=Cc1ccccc1.
What is the InChIKey of methoxymethyl-methyl-pentadecyl-(3-phenylprop-2-enoylamino)azanium?
The InChIKey is ZHHUFHUTFXLNEC-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H46N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-24-29(2,25-31-3)28-27(30)23-22-26-20-17-16-18-21-26/h16-18,20-23H,4-15,19,24-25H2,1-3H3/p+1.
What are the key properties of methoxymethyl-methyl-pentadecyl-(3-phenylprop-2-enoylamino)azanium?
methoxymethyl-methyl-pentadecyl-(3-phenylprop-2-enoylamino)azanium has a molecular weight of 431.69 g/mol, XLogP of 6.87, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethyl-methyl-pentadecyl-(3-phenylprop-2-enoylamino)azanium is sourced from PubChem (CID 141348272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).