propanoate;triheptyl(methyl)azanium

C25H53NO2 — CID 139992270

IUPACpropanoate;triheptyl(methyl)azanium
SMILESCCC(=O)[O-].CCCCCCC[N+](C)(CCCCCCC)CCCCCCC
InChIInChI=1S/C22H48N.C3H6O2/c1-5-8-11-14-17-20-23(4,21-18-15-12-9-6-2)22-19-16-13-10-7-3;1-2-3(4)5/h5-22H2,1-4H3;2H2,1H3,(H,4,5)/q+1;/p-1
InChIKeyPUZURUKIQWOGQS-UHFFFAOYSA-M
MW399.70 g/mol
LogP6.49
Rot. Bonds19

About propanoate;triheptyl(methyl)azanium

propanoate;triheptyl(methyl)azanium (PubChem CID 139992270) has the molecular formula C25H53NO2 and a molecular weight of 399.70 g/mol. Its IUPAC name is propanoate;triheptyl(methyl)azanium.

Molecular Properties

Compound Namepropanoate;triheptyl(methyl)azanium
PubChem CID139992270
Molecular FormulaC25H53NO2
Molecular Weight399.70 g/mol
Exact Mass399.41
IUPAC Namepropanoate;triheptyl(methyl)azanium
SMILESCCC(=O)[O-].CCCCCCC[N+](C)(CCCCCCC)CCCCCCC
InChIInChI=1S/C22H48N.C3H6O2/c1-5-8-11-14-17-20-23(4,21-18-15-12-9-6-2)22-19-16-13-10-7-3;1-2-3(4)5/h5-22H2,1-4H3;2H2,1H3,(H,4,5)/q+1;/p-1
InChIKeyPUZURUKIQWOGQS-UHFFFAOYSA-M
XLogP6.49
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.70
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

decanedioate;bis(tributyl(methyl)azanium)
CID 141445266
heptadecyl-dihexadecyl-methylazanium
CID 174998798
dihexyl-methyl-pentylazanium
CID 23534989
decyl-heptyl-hexyl-methylazanium
CID 87904248
trimethyl(undecyl)azanium acetate
CID 174998472
methyl-dioctyl-pentylazanium;(Z)-octadec-9-enoate
CID 118385659
methyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium
CID 19839253
methyl-tri(nonyl)azanium iodide
CID 88652767
triheptyl(methyl)azanium hydroxide
CID 87534234
butyl-dodecyl-methyl-octylazanium
CID 71382086
trihexyl(methyl)azanium iodide
CID 87252050
methyl(trioctyl)azanium;hydrochloride
CID 174428259

Frequently Asked Questions

What is the IUPAC name of propanoate;triheptyl(methyl)azanium?
The IUPAC name of propanoate;triheptyl(methyl)azanium (CID 139992270) is propanoate;triheptyl(methyl)azanium.
What is the SMILES notation for propanoate;triheptyl(methyl)azanium?
The canonical SMILES for propanoate;triheptyl(methyl)azanium is CCC(=O)[O-].CCCCCCC[N+](C)(CCCCCCC)CCCCCCC.
What is the InChIKey of propanoate;triheptyl(methyl)azanium?
The InChIKey is PUZURUKIQWOGQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H48N.C3H6O2/c1-5-8-11-14-17-20-23(4,21-18-15-12-9-6-2)22-19-16-13-10-7-3;1-2-3(4)5/h5-22H2,1-4H3;2H2,1H3,(H,4,5)/q+1;/p-1.
What are the key properties of propanoate;triheptyl(methyl)azanium?
propanoate;triheptyl(methyl)azanium has a molecular weight of 399.70 g/mol, XLogP of 6.49, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propanoate;triheptyl(methyl)azanium is sourced from PubChem (CID 139992270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).