hexanoate;triphenylazanium

C24H27NO2 — CID 139301475

IUPAChexanoate;triphenylazanium
SMILESCCCCCC(=O)[O-].c1ccc([NH+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15N.C6H12O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4-5-6(7)8/h1-15H;2-5H2,1H3,(H,7,8)
InChIKeyPCERWWZBDUSDQY-UHFFFAOYSA-N
MW361.49 g/mol
LogP4.18
Rot. Bonds7

About hexanoate;triphenylazanium

hexanoate;triphenylazanium (PubChem CID 139301475) has the molecular formula C24H27NO2 and a molecular weight of 361.49 g/mol. Its IUPAC name is hexanoate;triphenylazanium.

Molecular Properties

Compound Namehexanoate;triphenylazanium
PubChem CID139301475
Molecular FormulaC24H27NO2
Molecular Weight361.49 g/mol
Exact Mass361.20
IUPAC Namehexanoate;triphenylazanium
SMILESCCCCCC(=O)[O-].c1ccc([NH+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15N.C6H12O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4-5-6(7)8/h1-15H;2-5H2,1H3,(H,7,8)
InChIKeyPCERWWZBDUSDQY-UHFFFAOYSA-N
XLogP4.18
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.18
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

pentanoate;triphenylazanium
CID 139301485
decanoate;phenylmercury(1+)
CID 70457724
phenylazanium;undecanoate
CID 139301589
heptanoate;triphenylsulfanium
CID 87067214
dialuminum;tris(octadecanoate);tribenzoate
CID 18366499
pentanoate;phenylazanium
CID 139301604
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
sodium;benzenesulfonic acid;nonanoate
CID 175280756
benzyl(triphenyl)phosphanium;octadecanoate
CID 22595223
barium(2+);bis(7-phenyloctadecanoate)
CID 101320086

Frequently Asked Questions

What is the IUPAC name of hexanoate;triphenylazanium?
The IUPAC name of hexanoate;triphenylazanium (CID 139301475) is hexanoate;triphenylazanium.
What is the SMILES notation for hexanoate;triphenylazanium?
The canonical SMILES for hexanoate;triphenylazanium is CCCCCC(=O)[O-].c1ccc([NH+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of hexanoate;triphenylazanium?
The InChIKey is PCERWWZBDUSDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N.C6H12O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4-5-6(7)8/h1-15H;2-5H2,1H3,(H,7,8).
What are the key properties of hexanoate;triphenylazanium?
hexanoate;triphenylazanium has a molecular weight of 361.49 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexanoate;triphenylazanium is sourced from PubChem (CID 139301475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).