2-[methyl(dipentyl)azaniumyl]carbonylphenolate

C18H29NO2 — CID 153435155

IUPAC2-[methyl(dipentyl)azaniumyl]carbonylphenolate
SMILESCCCCC[N+](C)(CCCCC)C(=O)c1ccccc1[O-]
InChIInChI=1S/C18H29NO2/c1-4-6-10-14-19(3,15-11-7-5-2)18(21)16-12-8-9-13-17(16)20/h8-9,12-13H,4-7,10-11,14-15H2,1-3H3
InChIKeyDOVYQXQIHJBDIC-UHFFFAOYSA-N
MW291.43 g/mol
LogP3.73
Rot. Bonds9

About 2-[methyl(dipentyl)azaniumyl]carbonylphenolate

2-[methyl(dipentyl)azaniumyl]carbonylphenolate (PubChem CID 153435155) has the molecular formula C18H29NO2 and a molecular weight of 291.43 g/mol. Its IUPAC name is 2-[methyl(dipentyl)azaniumyl]carbonylphenolate.

Molecular Properties

Compound Name2-[methyl(dipentyl)azaniumyl]carbonylphenolate
PubChem CID153435155
Molecular FormulaC18H29NO2
Molecular Weight291.43 g/mol
Exact Mass291.22
IUPAC Name2-[methyl(dipentyl)azaniumyl]carbonylphenolate
SMILESCCCCC[N+](C)(CCCCC)C(=O)c1ccccc1[O-]
InChIInChI=1S/C18H29NO2/c1-4-6-10-14-19(3,15-11-7-5-2)18(21)16-12-8-9-13-17(16)20/h8-9,12-13H,4-7,10-11,14-15H2,1-3H3
InChIKeyDOVYQXQIHJBDIC-UHFFFAOYSA-N
XLogP3.73
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.43
LogP ≤ 53.73
H-Bond Donors ≤ 50
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-carboxyphenolate;hexadecyl(trimethyl)azanium;hydrate
CID 139053931
2-methoxycarbonylphenolate;tetrabutylazanium
CID 67244216
2-[3-[dodecyl(dimethyl)azaniumyl]propylcarbamoyl]phenolate;hydrobromide
CID 138399033
2-carboxyphenolate;hexadecyl-hydroxy-methyl-propan-2-ylazanium
CID 88674106
sodium 2-butoxycarbonylphenolate
CID 101317857
hexadecyl(trimethyl)azanium;2-hydroxybenzoic acid;bromide
CID 67301820
tris(2-carboxyphenolate);tris(2-hydroxyethyl(trimethyl)azanium)
CID 140907134
decane;phthalic acid
CID 158763790
benzyl-hexadecyl-dimethylazanium;2-carboxy-4-dodecanoylphenolate
CID 54707469
magnesium;2-hydroxyethyl(trimethyl)azanium;2-oxidobenzoate
CID 131698602
phthalate;tris(tetrabutylazanium);formate
CID 159902658
2-carboxy-4-(phenylcarbamoylamino)phenolate;tetrabutylazanium
CID 139704007

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(dipentyl)azaniumyl]carbonylphenolate?
The IUPAC name of 2-[methyl(dipentyl)azaniumyl]carbonylphenolate (CID 153435155) is 2-[methyl(dipentyl)azaniumyl]carbonylphenolate.
What is the SMILES notation for 2-[methyl(dipentyl)azaniumyl]carbonylphenolate?
The canonical SMILES for 2-[methyl(dipentyl)azaniumyl]carbonylphenolate is CCCCC[N+](C)(CCCCC)C(=O)c1ccccc1[O-].
What is the InChIKey of 2-[methyl(dipentyl)azaniumyl]carbonylphenolate?
The InChIKey is DOVYQXQIHJBDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-4-6-10-14-19(3,15-11-7-5-2)18(21)16-12-8-9-13-17(16)20/h8-9,12-13H,4-7,10-11,14-15H2,1-3H3.
What are the key properties of 2-[methyl(dipentyl)azaniumyl]carbonylphenolate?
2-[methyl(dipentyl)azaniumyl]carbonylphenolate has a molecular weight of 291.43 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(dipentyl)azaniumyl]carbonylphenolate is sourced from PubChem (CID 153435155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).