bis((2-hydroxyphenyl)methyl-trimethylazanium);N-methylcarbamate;chloride

C22H36ClN3O4 — CID 173455266

IUPACbis((2-hydroxyphenyl)methyl-trimethylazanium);N-methylcarbamate;chloride
SMILESCNC(=O)[O-].C[N+](C)(C)Cc1ccccc1O.C[N+](C)(C)Cc1ccccc1O.[Cl-]
InChIInChI=1S/2C10H15NO.C2H5NO2.ClH/c2*1-11(2,3)8-9-6-4-5-7-10(9)12;1-3-2(4)5;/h2*4-7H,8H2,1-3H3;3H,1H3,(H,4,5);1H
InChIKeyDOZYBTCTUDQERH-UHFFFAOYSA-N
MW442.00 g/mol
LogP-1.25
Rot. Bonds4

About bis((2-hydroxyphenyl)methyl-trimethylazanium);N-methylcarbamate;chloride

bis((2-hydroxyphenyl)methyl-trimethylazanium);N-methylcarbamate;chloride (PubChem CID 173455266) has the molecular formula C22H36ClN3O4 and a molecular weight of 442.00 g/mol. Its IUPAC name is bis((2-hydroxyphenyl)methyl-trimethylazanium);N-methylcarbamate;chloride.

Molecular Properties

Compound Namebis((2-hydroxyphenyl)methyl-trimethylazanium);N-methylcarbamate;chloride
PubChem CID173455266
Molecular FormulaC22H36ClN3O4
Molecular Weight442.00 g/mol
Exact Mass441.24
IUPAC Namebis((2-hydroxyphenyl)methyl-trimethylazanium);N-methylcarbamate;chloride
SMILESCNC(=O)[O-].C[N+](C)(C)Cc1ccccc1O.C[N+](C)(C)Cc1ccccc1O.[Cl-]
InChIInChI=1S/2C10H15NO.C2H5NO2.ClH/c2*1-11(2,3)8-9-6-4-5-7-10(9)12;1-3-2(4)5;/h2*4-7H,8H2,1-3H3;3H,1H3,(H,4,5);1H
InChIKeyDOZYBTCTUDQERH-UHFFFAOYSA-N
XLogP-1.25
TPSA92.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.00
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis((2-hydroxyphenyl)methyl-trimethylazanium);N-methylcarbamate;chloride?
The IUPAC name of bis((2-hydroxyphenyl)methyl-trimethylazanium);N-methylcarbamate;chloride (CID 173455266) is bis((2-hydroxyphenyl)methyl-trimethylazanium);N-methylcarbamate;chloride.
What is the SMILES notation for bis((2-hydroxyphenyl)methyl-trimethylazanium);N-methylcarbamate;chloride?
The canonical SMILES for bis((2-hydroxyphenyl)methyl-trimethylazanium);N-methylcarbamate;chloride is CNC(=O)[O-].C[N+](C)(C)Cc1ccccc1O.C[N+](C)(C)Cc1ccccc1O.[Cl-].
What is the InChIKey of bis((2-hydroxyphenyl)methyl-trimethylazanium);N-methylcarbamate;chloride?
The InChIKey is DOZYBTCTUDQERH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H15NO.C2H5NO2.ClH/c2*1-11(2,3)8-9-6-4-5-7-10(9)12;1-3-2(4)5;/h2*4-7H,8H2,1-3H3;3H,1H3,(H,4,5);1H.
What are the key properties of bis((2-hydroxyphenyl)methyl-trimethylazanium);N-methylcarbamate;chloride?
bis((2-hydroxyphenyl)methyl-trimethylazanium);N-methylcarbamate;chloride has a molecular weight of 442.00 g/mol, XLogP of -1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2-hydroxyphenyl)methyl-trimethylazanium);N-methylcarbamate;chloride is sourced from PubChem (CID 173455266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).