dodecyl-[3-[(2-hydroxybenzoyl)amino]propyl]-methylsulfanium bromide

C23H40BrNO2S — CID 71441333

IUPACdodecyl-[3-[(2-hydroxybenzoyl)amino]propyl]-methylsulfanium bromide
SMILESCCCCCCCCCCCC[S+](C)CCCNC(=O)c1ccccc1O.[Br-]
InChIInChI=1S/C23H39NO2S.BrH/c1-3-4-5-6-7-8-9-10-11-14-19-27(2)20-15-18-24-23(26)21-16-12-13-17-22(21)25;/h12-13,16-17H,3-11,14-15,18-20H2,1-2H3,(H-,24,25,26);1H
InChIKeyRBHNSTSKYAEENQ-UHFFFAOYSA-N
MW474.55 g/mol
LogP2.69
Rot. Bonds16

About dodecyl-[3-[(2-hydroxybenzoyl)amino]propyl]-methylsulfanium bromide

dodecyl-[3-[(2-hydroxybenzoyl)amino]propyl]-methylsulfanium bromide (PubChem CID 71441333) has the molecular formula C23H40BrNO2S and a molecular weight of 474.55 g/mol. Its IUPAC name is dodecyl-[3-[(2-hydroxybenzoyl)amino]propyl]-methylsulfanium bromide.

Molecular Properties

Compound Namedodecyl-[3-[(2-hydroxybenzoyl)amino]propyl]-methylsulfanium bromide
PubChem CID71441333
Molecular FormulaC23H40BrNO2S
Molecular Weight474.55 g/mol
Exact Mass473.20
IUPAC Namedodecyl-[3-[(2-hydroxybenzoyl)amino]propyl]-methylsulfanium bromide
SMILESCCCCCCCCCCCC[S+](C)CCCNC(=O)c1ccccc1O.[Br-]
InChIInChI=1S/C23H39NO2S.BrH/c1-3-4-5-6-7-8-9-10-11-14-19-27(2)20-15-18-24-23(26)21-16-12-13-17-22(21)25;/h12-13,16-17H,3-11,14-15,18-20H2,1-2H3,(H-,24,25,26);1H
InChIKeyRBHNSTSKYAEENQ-UHFFFAOYSA-N
XLogP2.69
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze dodecyl-[3-[(2-hydroxybenzoyl)amino]propyl]-methylsulfanium bromide with MolForge

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

Launch Full Analysis

Related Compounds

2-hydroxy-N-(4-sulfanylhexadecyl)benzamide
CID 88819148
butyl 4-[(2-hydroxybenzoyl)amino]butanoate
CID 141205227
N-hexyl-2-methylbenzamide
CID 3017102
2-chloro-N-undecylbenzamide
CID 3373978
2-(nonylcarbamoyl)benzoic acid
CID 177437719
2-(octacosylcarbamoyl)benzoic acid
CID 175036056
N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-2-hydroxybenzamide
CID 111075603
N-(butylcarbamoyl)-2-hydroxybenzamide
CID 142955512
2-hydroxy-N-(10-oxoundecyl)benzamide
CID 21335630
2-amino-N-dodecylbenzamide
CID 54099396
N-dodecylnaphthalene-1-carboxamide
CID 4278758
2-(hydroxymethyl)-N-tetradecylbenzamide
CID 23299401

Frequently Asked Questions

What is the IUPAC name of dodecyl-[3-[(2-hydroxybenzoyl)amino]propyl]-methylsulfanium bromide?
The IUPAC name of dodecyl-[3-[(2-hydroxybenzoyl)amino]propyl]-methylsulfanium bromide (CID 71441333) is dodecyl-[3-[(2-hydroxybenzoyl)amino]propyl]-methylsulfanium bromide.
What is the SMILES notation for dodecyl-[3-[(2-hydroxybenzoyl)amino]propyl]-methylsulfanium bromide?
The canonical SMILES for dodecyl-[3-[(2-hydroxybenzoyl)amino]propyl]-methylsulfanium bromide is CCCCCCCCCCCC[S+](C)CCCNC(=O)c1ccccc1O.[Br-].
What is the InChIKey of dodecyl-[3-[(2-hydroxybenzoyl)amino]propyl]-methylsulfanium bromide?
The InChIKey is RBHNSTSKYAEENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO2S.BrH/c1-3-4-5-6-7-8-9-10-11-14-19-27(2)20-15-18-24-23(26)21-16-12-13-17-22(21)25;/h12-13,16-17H,3-11,14-15,18-20H2,1-2H3,(H-,24,25,26);1H.
What are the key properties of dodecyl-[3-[(2-hydroxybenzoyl)amino]propyl]-methylsulfanium bromide?
dodecyl-[3-[(2-hydroxybenzoyl)amino]propyl]-methylsulfanium bromide has a molecular weight of 474.55 g/mol, XLogP of 2.69, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-[3-[(2-hydroxybenzoyl)amino]propyl]-methylsulfanium bromide is sourced from PubChem (CID 71441333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).