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Ambutonium

C20H27N2O+ — CID 8277

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(4-amino-4-oxo-3,3-diphenylbutyl)-ethyl-dimethylazanium
SMILESCC[N+](C)(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H26N2O/c1-4-22(2,3)16-15-20(19(21)23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3,(H-,21,23)/p+1
InChIKeyKFZMXOLSYABOSE-UHFFFAOYSA-O
MW311.45 g/mol
LogP2.94
Rot. Bonds7

About Ambutonium

Ambutonium (PubChem CID 8277) has the molecular formula C20H27N2O+ and a molecular weight of 311.45 g/mol. Its IUPAC name is (4-amino-4-oxo-3,3-diphenylbutyl)-ethyl-dimethylazanium.

Molecular Properties

Compound NameAmbutonium
PubChem CID8277
Molecular FormulaC20H27N2O+
Molecular Weight311.45 g/mol
Exact Mass311.21
IUPAC Name(4-amino-4-oxo-3,3-diphenylbutyl)-ethyl-dimethylazanium
SMILESCC[N+](C)(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H26N2O/c1-4-22(2,3)16-15-20(19(21)23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3,(H-,21,23)/p+1
InChIKeyKFZMXOLSYABOSE-UHFFFAOYSA-O
XLogP2.94
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-4-oxo-3,3-diphenylbutyl)-diethyl-propan-2-ylazanium bromide
CID 3026418
(4-amino-4-oxo-3,3-diphenylbutyl)-tri(propan-2-yl)azanium bromide
CID 3026428
2,2-diphenylhexanamide;hydrochloride
CID 142429226
5-methyl-2,2-diphenylhexanamide;hydrochloride
CID 175870176
2-(4-methylphenyl)-2-phenylhexanamide;hydrochloride
CID 142429224
2-[(5-amino-5-oxo-4,4-diphenylpentyl)-(carboxymethyl)amino]acetic acid
CID 20556756
(4R)-4-(dimethylamino)-2,2-diphenylpentanamide
CID 51382597
2-[(6-amino-6-oxo-5,5-diphenylhexyl)-(carboxymethyl)amino]acetic acid
CID 20556762
(9Z,12Z)-2,2-diphenyloctadeca-9,12-dienamide
CID 122703905
(4-cyclopentyl-4-hydroxy-3-oxo-4-phenylbutyl)-ethyl-dimethylazanium chloride
CID 10088596
2,2-diphenyl-4-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)butanamide
CID 3031584
4-(1-methylpiperidin-1-ium-1-yl)-2,2-diphenylbutanamide iodide
CID 3088093

Frequently Asked Questions

What is the IUPAC name of Ambutonium?
The IUPAC name of Ambutonium (CID 8277) is (4-amino-4-oxo-3,3-diphenylbutyl)-ethyl-dimethylazanium.
What is the SMILES notation for Ambutonium?
The canonical SMILES for Ambutonium is CC[N+](C)(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of Ambutonium?
The InChIKey is KFZMXOLSYABOSE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N2O/c1-4-22(2,3)16-15-20(19(21)23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3,(H-,21,23)/p+1.
What are the key properties of Ambutonium?
Ambutonium has a molecular weight of 311.45 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for Ambutonium is sourced from PubChem (CID 8277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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