2-carboxypropan-2-yl-dimethyl-[4-(pentylamino)butyl]azanium

C15H33N2O2+ — CID 87661288

IUPAC2-carboxypropan-2-yl-dimethyl-[4-(pentylamino)butyl]azanium
SMILESCCCCCNCCCC[N+](C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C15H32N2O2/c1-6-7-8-11-16-12-9-10-13-17(4,5)15(2,3)14(18)19/h16H,6-13H2,1-5H3/p+1
InChIKeyYIEHQXRMLKDTPY-UHFFFAOYSA-O
MW273.44 g/mol
LogP2.49
Rot. Bonds11

About 2-carboxypropan-2-yl-dimethyl-[4-(pentylamino)butyl]azanium

2-carboxypropan-2-yl-dimethyl-[4-(pentylamino)butyl]azanium (PubChem CID 87661288) has the molecular formula C15H33N2O2+ and a molecular weight of 273.44 g/mol. Its IUPAC name is 2-carboxypropan-2-yl-dimethyl-[4-(pentylamino)butyl]azanium.

Molecular Properties

Compound Name2-carboxypropan-2-yl-dimethyl-[4-(pentylamino)butyl]azanium
PubChem CID87661288
Molecular FormulaC15H33N2O2+
Molecular Weight273.44 g/mol
Exact Mass273.25
IUPAC Name2-carboxypropan-2-yl-dimethyl-[4-(pentylamino)butyl]azanium
SMILESCCCCCNCCCC[N+](C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C15H32N2O2/c1-6-7-8-11-16-12-9-10-13-17(4,5)15(2,3)14(18)19/h16H,6-13H2,1-5H3/p+1
InChIKeyYIEHQXRMLKDTPY-UHFFFAOYSA-O
XLogP2.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 52.49
H-Bond Donors ≤ 52
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'}

Analyze 2-carboxypropan-2-yl-dimethyl-[4-(pentylamino)butyl]azanium 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-[dimethyl-[3-(octylamino)propyl]azaniumyl]-2-methylpropanoate
CID 21252749
3-carboxypentan-3-yl-dimethyl-nonadecylazanium
CID 23028156
2-[icosyl(dimethyl)azaniumyl]-2-methylpropanoate
CID 122612391
carbonic acid;N-hexylhexan-1-amine
CID 174995198
N-pentylpentan-1-amine;sulfane
CID 173223078
2-aminopropanoic acid;N-pentylpentan-1-amine
CID 174916137
2-carboxypropan-2-yl-dimethyl-(2-methyldecyl)azanium
CID 91027514
dimethyl-[3-(octadecylamino)propyl]-tetradecylazanium
CID 141224619
3-(hexadecylamino)propyl-dimethyl-tetradecylazanium
CID 175110689
3-(pentylamino)propanoic acid
CID 28830294
5-(nonylamino)pentanoic acid
CID 134497749
18-[4-(pentatriacontylamino)butylamino]octadecanoic acid
CID 151140565

Frequently Asked Questions

What is the IUPAC name of 2-carboxypropan-2-yl-dimethyl-[4-(pentylamino)butyl]azanium?
The IUPAC name of 2-carboxypropan-2-yl-dimethyl-[4-(pentylamino)butyl]azanium (CID 87661288) is 2-carboxypropan-2-yl-dimethyl-[4-(pentylamino)butyl]azanium.
What is the SMILES notation for 2-carboxypropan-2-yl-dimethyl-[4-(pentylamino)butyl]azanium?
The canonical SMILES for 2-carboxypropan-2-yl-dimethyl-[4-(pentylamino)butyl]azanium is CCCCCNCCCC[N+](C)(C)C(C)(C)C(=O)O.
What is the InChIKey of 2-carboxypropan-2-yl-dimethyl-[4-(pentylamino)butyl]azanium?
The InChIKey is YIEHQXRMLKDTPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H32N2O2/c1-6-7-8-11-16-12-9-10-13-17(4,5)15(2,3)14(18)19/h16H,6-13H2,1-5H3/p+1.
What are the key properties of 2-carboxypropan-2-yl-dimethyl-[4-(pentylamino)butyl]azanium?
2-carboxypropan-2-yl-dimethyl-[4-(pentylamino)butyl]azanium has a molecular weight of 273.44 g/mol, XLogP of 2.49, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxypropan-2-yl-dimethyl-[4-(pentylamino)butyl]azanium is sourced from PubChem (CID 87661288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).