dodecyl-[(5-formyl-2-methoxyphenyl)methyl]-dimethylazanium chloride

C23H40ClNO2 — CID 15571082

IUPACdodecyl-[(5-formyl-2-methoxyphenyl)methyl]-dimethylazanium chloride
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1cc(C=O)ccc1OC.[Cl-]
InChIInChI=1S/C23H40NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-17-24(2,3)19-22-18-21(20-25)15-16-23(22)26-4;/h15-16,18,20H,5-14,17,19H2,1-4H3;1H/q+1;/p-1
InChIKeyMROKUWWODYYNNF-UHFFFAOYSA-M
MW398.03 g/mol
LogP3.01
Rot. Bonds15

About dodecyl-[(5-formyl-2-methoxyphenyl)methyl]-dimethylazanium chloride

dodecyl-[(5-formyl-2-methoxyphenyl)methyl]-dimethylazanium chloride (PubChem CID 15571082) has the molecular formula C23H40ClNO2 and a molecular weight of 398.03 g/mol. Its IUPAC name is dodecyl-[(5-formyl-2-methoxyphenyl)methyl]-dimethylazanium chloride.

Molecular Properties

Compound Namedodecyl-[(5-formyl-2-methoxyphenyl)methyl]-dimethylazanium chloride
PubChem CID15571082
Molecular FormulaC23H40ClNO2
Molecular Weight398.03 g/mol
Exact Mass397.27
IUPAC Namedodecyl-[(5-formyl-2-methoxyphenyl)methyl]-dimethylazanium chloride
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1cc(C=O)ccc1OC.[Cl-]
InChIInChI=1S/C23H40NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-17-24(2,3)19-22-18-21(20-25)15-16-23(22)26-4;/h15-16,18,20H,5-14,17,19H2,1-4H3;1H/q+1;/p-1
InChIKeyMROKUWWODYYNNF-UHFFFAOYSA-M
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.03
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze dodecyl-[(5-formyl-2-methoxyphenyl)methyl]-dimethylazanium chloride 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 dodecyl-[(5-formyl-2-methoxyphenyl)methyl]-dimethylazanium chloride?
The IUPAC name of dodecyl-[(5-formyl-2-methoxyphenyl)methyl]-dimethylazanium chloride (CID 15571082) is dodecyl-[(5-formyl-2-methoxyphenyl)methyl]-dimethylazanium chloride.
What is the SMILES notation for dodecyl-[(5-formyl-2-methoxyphenyl)methyl]-dimethylazanium chloride?
The canonical SMILES for dodecyl-[(5-formyl-2-methoxyphenyl)methyl]-dimethylazanium chloride is CCCCCCCCCCCC[N+](C)(C)Cc1cc(C=O)ccc1OC.[Cl-].
What is the InChIKey of dodecyl-[(5-formyl-2-methoxyphenyl)methyl]-dimethylazanium chloride?
The InChIKey is MROKUWWODYYNNF-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H40NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-17-24(2,3)19-22-18-21(20-25)15-16-23(22)26-4;/h15-16,18,20H,5-14,17,19H2,1-4H3;1H/q+1;/p-1.
What are the key properties of dodecyl-[(5-formyl-2-methoxyphenyl)methyl]-dimethylazanium chloride?
dodecyl-[(5-formyl-2-methoxyphenyl)methyl]-dimethylazanium chloride has a molecular weight of 398.03 g/mol, XLogP of 3.01, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-[(5-formyl-2-methoxyphenyl)methyl]-dimethylazanium chloride is sourced from PubChem (CID 15571082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).