nonylazanium;octadecanoate

C27H57NO2 — CID 21217491

IUPACnonylazanium;octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCC[NH3+]
InChIInChI=1S/C18H36O2.C9H21N/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/h2-17H2,1H3,(H,19,20);2-10H2,1H3
InChIKeyIBADNNMEXPPSRK-UHFFFAOYSA-N
MW427.76 g/mol
LogP6.98
Rot. Bonds23

About nonylazanium;octadecanoate

nonylazanium;octadecanoate (PubChem CID 21217491) has the molecular formula C27H57NO2 and a molecular weight of 427.76 g/mol. Its IUPAC name is nonylazanium;octadecanoate.

Molecular Properties

Compound Namenonylazanium;octadecanoate
PubChem CID21217491
Molecular FormulaC27H57NO2
Molecular Weight427.76 g/mol
Exact Mass427.44
IUPAC Namenonylazanium;octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCC[NH3+]
InChIInChI=1S/C18H36O2.C9H21N/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/h2-17H2,1H3,(H,19,20);2-10H2,1H3
InChIKeyIBADNNMEXPPSRK-UHFFFAOYSA-N
XLogP6.98
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.76
LogP ≤ 56.98
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

dodecylazanium;octadecanoate
CID 21217555
molybdenum(4+);tetrakis(octanoate)
CID 14048363
(Z)-octadec-9-enoate;octylazanium
CID 135289707
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
docosanoate;bis(3-hydroxypropylazanium);chloride
CID 155619144
hexylazanium;16-methylheptadecanoate
CID 154824431
aminoazanium;octadecanoate
CID 161398696
aminoazanium;decanoate
CID 158292126
dizinc bis(octadecanoate)
CID 21187064
cerium(3+);tris(heptadecanoate)
CID 109374153

Frequently Asked Questions

What is the IUPAC name of nonylazanium;octadecanoate?
The IUPAC name of nonylazanium;octadecanoate (CID 21217491) is nonylazanium;octadecanoate.
What is the SMILES notation for nonylazanium;octadecanoate?
The canonical SMILES for nonylazanium;octadecanoate is CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCC[NH3+].
What is the InChIKey of nonylazanium;octadecanoate?
The InChIKey is IBADNNMEXPPSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C9H21N/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/h2-17H2,1H3,(H,19,20);2-10H2,1H3.
What are the key properties of nonylazanium;octadecanoate?
nonylazanium;octadecanoate has a molecular weight of 427.76 g/mol, XLogP of 6.98, 23 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonylazanium;octadecanoate is sourced from PubChem (CID 21217491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).