2-[3-[dodecyl(dimethyl)azaniumyl]propylcarbamoyl]phenolate;hydrobromide

C24H43BrN2O2 — CID 138399033

IUPAC2-[3-[dodecyl(dimethyl)azaniumyl]propylcarbamoyl]phenolate;hydrobromide
SMILESBr.CCCCCCCCCCCC[N+](C)(C)CCCNC(=O)c1ccccc1[O-]
InChIInChI=1S/C24H42N2O2.BrH/c1-4-5-6-7-8-9-10-11-12-15-20-26(2,3)21-16-19-25-24(28)22-17-13-14-18-23(22)27;/h13-14,17-18H,4-12,15-16,19-21H2,1-3H3,(H-,25,27,28);1H
InChIKeyWDCAKDYVFMNETR-UHFFFAOYSA-N
MW471.52 g/mol
LogP5.46
Rot. Bonds16

About 2-[3-[dodecyl(dimethyl)azaniumyl]propylcarbamoyl]phenolate;hydrobromide

2-[3-[dodecyl(dimethyl)azaniumyl]propylcarbamoyl]phenolate;hydrobromide (PubChem CID 138399033) has the molecular formula C24H43BrN2O2 and a molecular weight of 471.52 g/mol. Its IUPAC name is 2-[3-[dodecyl(dimethyl)azaniumyl]propylcarbamoyl]phenolate;hydrobromide.

Molecular Properties

Compound Name2-[3-[dodecyl(dimethyl)azaniumyl]propylcarbamoyl]phenolate;hydrobromide
PubChem CID138399033
Molecular FormulaC24H43BrN2O2
Molecular Weight471.52 g/mol
Exact Mass470.25
IUPAC Name2-[3-[dodecyl(dimethyl)azaniumyl]propylcarbamoyl]phenolate;hydrobromide
SMILESBr.CCCCCCCCCCCC[N+](C)(C)CCCNC(=O)c1ccccc1[O-]
InChIInChI=1S/C24H42N2O2.BrH/c1-4-5-6-7-8-9-10-11-12-15-20-26(2,3)21-16-19-25-24(28)22-17-13-14-18-23(22)27;/h13-14,17-18H,4-12,15-16,19-21H2,1-3H3,(H-,25,27,28);1H
InChIKeyWDCAKDYVFMNETR-UHFFFAOYSA-N
XLogP5.46
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.52
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-benzamidoethyl-dimethyl-octylazanium
CID 101426942
2-[methyl(dipentyl)azaniumyl]carbonylphenolate
CID 153435155
2-carboxyphenolate;hexadecyl(trimethyl)azanium;hydrate
CID 139053931
N-dodecylnaphthalene-1-carboxamide
CID 4278758
2-(octacosylcarbamoyl)benzoic acid
CID 175036056
2-(pentylcarbamoyl)benzoate
CID 7429981
N-hexyl-2-methylbenzamide
CID 3017102
2-chloro-N-undecylbenzamide
CID 3373978
2-(nonylcarbamoyl)benzoic acid
CID 177437719
2-amino-N-dodecylbenzamide
CID 54099396
2-(hydroxymethyl)-N-tetradecylbenzamide
CID 23299401
3-aminopropyl-[3-[3-[6-[3-[(2-formylbenzoyl)amino]propyl-dimethylazaniumyl]hexanoylamino]propyl-dimethylazaniumyl]propyl]-dimethylazanium
CID 89104422

Frequently Asked Questions

What is the IUPAC name of 2-[3-[dodecyl(dimethyl)azaniumyl]propylcarbamoyl]phenolate;hydrobromide?
The IUPAC name of 2-[3-[dodecyl(dimethyl)azaniumyl]propylcarbamoyl]phenolate;hydrobromide (CID 138399033) is 2-[3-[dodecyl(dimethyl)azaniumyl]propylcarbamoyl]phenolate;hydrobromide.
What is the SMILES notation for 2-[3-[dodecyl(dimethyl)azaniumyl]propylcarbamoyl]phenolate;hydrobromide?
The canonical SMILES for 2-[3-[dodecyl(dimethyl)azaniumyl]propylcarbamoyl]phenolate;hydrobromide is Br.CCCCCCCCCCCC[N+](C)(C)CCCNC(=O)c1ccccc1[O-].
What is the InChIKey of 2-[3-[dodecyl(dimethyl)azaniumyl]propylcarbamoyl]phenolate;hydrobromide?
The InChIKey is WDCAKDYVFMNETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N2O2.BrH/c1-4-5-6-7-8-9-10-11-12-15-20-26(2,3)21-16-19-25-24(28)22-17-13-14-18-23(22)27;/h13-14,17-18H,4-12,15-16,19-21H2,1-3H3,(H-,25,27,28);1H.
What are the key properties of 2-[3-[dodecyl(dimethyl)azaniumyl]propylcarbamoyl]phenolate;hydrobromide?
2-[3-[dodecyl(dimethyl)azaniumyl]propylcarbamoyl]phenolate;hydrobromide has a molecular weight of 471.52 g/mol, XLogP of 5.46, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[dodecyl(dimethyl)azaniumyl]propylcarbamoyl]phenolate;hydrobromide is sourced from PubChem (CID 138399033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).