dodecylazanium;octadecanoate

C30H63NO2 — CID 21217555

IUPACdodecylazanium;octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC[NH3+]
InChIInChI=1S/C18H36O2.C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13/h2-17H2,1H3,(H,19,20);2-13H2,1H3
InChIKeyHWGUOODPQIXVKG-UHFFFAOYSA-N
MW469.84 g/mol
LogP8.15
Rot. Bonds26

About dodecylazanium;octadecanoate

dodecylazanium;octadecanoate (PubChem CID 21217555) has the molecular formula C30H63NO2 and a molecular weight of 469.84 g/mol. Its IUPAC name is dodecylazanium;octadecanoate.

Molecular Properties

Compound Namedodecylazanium;octadecanoate
PubChem CID21217555
Molecular FormulaC30H63NO2
Molecular Weight469.84 g/mol
Exact Mass469.49
IUPAC Namedodecylazanium;octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC[NH3+]
InChIInChI=1S/C18H36O2.C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13/h2-17H2,1H3,(H,19,20);2-13H2,1H3
InChIKeyHWGUOODPQIXVKG-UHFFFAOYSA-N
XLogP8.15
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.84
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

11-Aminoundecanoic acid
CID 17083
12-Aminododecanoic Acid
CID 69661
8-Aminooctanoic acid
CID 66085
2-Azaniumyloctanoate
CID 25200752
Decanedioic acid, compd. with 1,6-hexanediamine (1:1)
CID 165736
8-Amino-7-oxononanoate
CID 25244029
10-Aminodecanoic acid
CID 83150
8-Azaniumyloctanoate
CID 6994258
9-Aminononanoic acid
CID 136877
Dodecanedioic acid, compd. with 1,6-hexanediamine (1:1)
CID 83216
Dodecanedioic acid, compd. with 1,12-dodecanediamine (1:1)
CID 169778
(S)-8-amino-7-oxononanoate
CID 36688192

Frequently Asked Questions

What is the IUPAC name of dodecylazanium;octadecanoate?
The IUPAC name of dodecylazanium;octadecanoate (CID 21217555) is dodecylazanium;octadecanoate.
What is the SMILES notation for dodecylazanium;octadecanoate?
The canonical SMILES for dodecylazanium;octadecanoate is CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC[NH3+].
What is the InChIKey of dodecylazanium;octadecanoate?
The InChIKey is HWGUOODPQIXVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13/h2-17H2,1H3,(H,19,20);2-13H2,1H3.
What are the key properties of dodecylazanium;octadecanoate?
dodecylazanium;octadecanoate has a molecular weight of 469.84 g/mol, XLogP of 8.15, 26 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecylazanium;octadecanoate is sourced from PubChem (CID 21217555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).