dimethyl(octyl)azanium;octadecanoic acid;bromide

C28H60BrNO2 — CID 160849923

IUPACdimethyl(octyl)azanium;octadecanoic acid;bromide
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCC[NH+](C)C.[Br-]
InChIInChI=1S/C18H36O2.C10H23N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-5-6-7-8-9-10-11(2)3;/h2-17H2,1H3,(H,19,20);4-10H2,1-3H3;1H
InChIKeySJCYETMAOYLANR-UHFFFAOYSA-N
MW522.70 g/mol
LogP4.83
Rot. Bonds23

About dimethyl(octyl)azanium;octadecanoic acid;bromide

dimethyl(octyl)azanium;octadecanoic acid;bromide (PubChem CID 160849923) has the molecular formula C28H60BrNO2 and a molecular weight of 522.70 g/mol. Its IUPAC name is dimethyl(octyl)azanium;octadecanoic acid;bromide.

Molecular Properties

Compound Namedimethyl(octyl)azanium;octadecanoic acid;bromide
PubChem CID160849923
Molecular FormulaC28H60BrNO2
Molecular Weight522.70 g/mol
Exact Mass521.38
IUPAC Namedimethyl(octyl)azanium;octadecanoic acid;bromide
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCC[NH+](C)C.[Br-]
InChIInChI=1S/C18H36O2.C10H23N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-5-6-7-8-9-10-11(2)3;/h2-17H2,1H3,(H,19,20);4-10H2,1-3H3;1H
InChIKeySJCYETMAOYLANR-UHFFFAOYSA-N
XLogP4.83
TPSA41.74 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.70
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912
dodecanoic acid
CID 158187269

Frequently Asked Questions

What is the IUPAC name of dimethyl(octyl)azanium;octadecanoic acid;bromide?
The IUPAC name of dimethyl(octyl)azanium;octadecanoic acid;bromide (CID 160849923) is dimethyl(octyl)azanium;octadecanoic acid;bromide.
What is the SMILES notation for dimethyl(octyl)azanium;octadecanoic acid;bromide?
The canonical SMILES for dimethyl(octyl)azanium;octadecanoic acid;bromide is CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCC[NH+](C)C.[Br-].
What is the InChIKey of dimethyl(octyl)azanium;octadecanoic acid;bromide?
The InChIKey is SJCYETMAOYLANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C10H23N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-5-6-7-8-9-10-11(2)3;/h2-17H2,1H3,(H,19,20);4-10H2,1-3H3;1H.
What are the key properties of dimethyl(octyl)azanium;octadecanoic acid;bromide?
dimethyl(octyl)azanium;octadecanoic acid;bromide has a molecular weight of 522.70 g/mol, XLogP of 4.83, 23 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(octyl)azanium;octadecanoic acid;bromide is sourced from PubChem (CID 160849923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).