methyl(tridecyl)azanium;pentanoate

C19H41NO2 — CID 87857166

IUPACmethyl(tridecyl)azanium;pentanoate
SMILESCCCCC(=O)[O-].CCCCCCCCCCCCC[NH2+]C
InChIInChI=1S/C14H31N.C5H10O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-2;1-2-3-4-5(6)7/h15H,3-14H2,1-2H3;2-4H2,1H3,(H,6,7)
InChIKeyANGQJOGQQKVBCG-UHFFFAOYSA-N
MW315.54 g/mol
LogP3.42
Rot. Bonds15

About methyl(tridecyl)azanium;pentanoate

methyl(tridecyl)azanium;pentanoate (PubChem CID 87857166) has the molecular formula C19H41NO2 and a molecular weight of 315.54 g/mol. Its IUPAC name is methyl(tridecyl)azanium;pentanoate.

Molecular Properties

Compound Namemethyl(tridecyl)azanium;pentanoate
PubChem CID87857166
Molecular FormulaC19H41NO2
Molecular Weight315.54 g/mol
Exact Mass315.31
IUPAC Namemethyl(tridecyl)azanium;pentanoate
SMILESCCCCC(=O)[O-].CCCCCCCCCCCCC[NH2+]C
InChIInChI=1S/C14H31N.C5H10O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-2;1-2-3-4-5(6)7/h15H,3-14H2,1-2H3;2-4H2,1H3,(H,6,7)
InChIKeyANGQJOGQQKVBCG-UHFFFAOYSA-N
XLogP3.42
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.54
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl(tridecyl)azanium;pentanoate 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

CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
aluminum tris(dodecanoate)
CID 18764696
tripotassium;dodecanoate;hexadecanoate;tetradecanoate
CID 161147915
calcium;hexadecanoate;octadecanoate
CID 22065418
bis(undecanoate);zirconium(2+)
CID 18995554
manganese(2+);bis(tricosanoate)
CID 100951425
decanoate;lanthanum(3+)
CID 21139452
dimagnesium;octadecanoate
CID 19105820
magnesium;docosanoate;octadecanoate
CID 158868243
gallium tris(decanoate)
CID 23501641

Frequently Asked Questions

What is the IUPAC name of methyl(tridecyl)azanium;pentanoate?
The IUPAC name of methyl(tridecyl)azanium;pentanoate (CID 87857166) is methyl(tridecyl)azanium;pentanoate.
What is the SMILES notation for methyl(tridecyl)azanium;pentanoate?
The canonical SMILES for methyl(tridecyl)azanium;pentanoate is CCCCC(=O)[O-].CCCCCCCCCCCCC[NH2+]C.
What is the InChIKey of methyl(tridecyl)azanium;pentanoate?
The InChIKey is ANGQJOGQQKVBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N.C5H10O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-2;1-2-3-4-5(6)7/h15H,3-14H2,1-2H3;2-4H2,1H3,(H,6,7).
What are the key properties of methyl(tridecyl)azanium;pentanoate?
methyl(tridecyl)azanium;pentanoate has a molecular weight of 315.54 g/mol, XLogP of 3.42, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(tridecyl)azanium;pentanoate is sourced from PubChem (CID 87857166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).