benzyl-[(3-formyl-4-hydroxyphenyl)methyl]-dimethylazanium chloride

C17H20ClNO2 — CID 141482470

IUPACbenzyl-[(3-formyl-4-hydroxyphenyl)methyl]-dimethylazanium chloride
SMILESC[N+](C)(Cc1ccccc1)Cc1ccc(O)c(C=O)c1.[Cl-]
InChIInChI=1S/C17H19NO2.ClH/c1-18(2,11-14-6-4-3-5-7-14)12-15-8-9-17(20)16(10-15)13-19;/h3-10,13H,11-12H2,1-2H3;1H
InChIKeyLDMHSLNZKIIKSW-UHFFFAOYSA-N
MW305.81 g/mol
LogP-0.01
Rot. Bonds5

About benzyl-[(3-formyl-4-hydroxyphenyl)methyl]-dimethylazanium chloride

benzyl-[(3-formyl-4-hydroxyphenyl)methyl]-dimethylazanium chloride (PubChem CID 141482470) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is benzyl-[(3-formyl-4-hydroxyphenyl)methyl]-dimethylazanium chloride.

Molecular Properties

Compound Namebenzyl-[(3-formyl-4-hydroxyphenyl)methyl]-dimethylazanium chloride
PubChem CID141482470
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC Namebenzyl-[(3-formyl-4-hydroxyphenyl)methyl]-dimethylazanium chloride
SMILESC[N+](C)(Cc1ccccc1)Cc1ccc(O)c(C=O)c1.[Cl-]
InChIInChI=1S/C17H19NO2.ClH/c1-18(2,11-14-6-4-3-5-7-14)12-15-8-9-17(20)16(10-15)13-19;/h3-10,13H,11-12H2,1-2H3;1H
InChIKeyLDMHSLNZKIIKSW-UHFFFAOYSA-N
XLogP-0.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl-[(3-formyl-4-hydroxyphenyl)methyl]-dimethylazanium chloride?
The IUPAC name of benzyl-[(3-formyl-4-hydroxyphenyl)methyl]-dimethylazanium chloride (CID 141482470) is benzyl-[(3-formyl-4-hydroxyphenyl)methyl]-dimethylazanium chloride.
What is the SMILES notation for benzyl-[(3-formyl-4-hydroxyphenyl)methyl]-dimethylazanium chloride?
The canonical SMILES for benzyl-[(3-formyl-4-hydroxyphenyl)methyl]-dimethylazanium chloride is C[N+](C)(Cc1ccccc1)Cc1ccc(O)c(C=O)c1.[Cl-].
What is the InChIKey of benzyl-[(3-formyl-4-hydroxyphenyl)methyl]-dimethylazanium chloride?
The InChIKey is LDMHSLNZKIIKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2.ClH/c1-18(2,11-14-6-4-3-5-7-14)12-15-8-9-17(20)16(10-15)13-19;/h3-10,13H,11-12H2,1-2H3;1H.
What are the key properties of benzyl-[(3-formyl-4-hydroxyphenyl)methyl]-dimethylazanium chloride?
benzyl-[(3-formyl-4-hydroxyphenyl)methyl]-dimethylazanium chloride has a molecular weight of 305.81 g/mol, XLogP of -0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(3-formyl-4-hydroxyphenyl)methyl]-dimethylazanium chloride is sourced from PubChem (CID 141482470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).