hexylazanium;16-methylheptadecanoate

C24H51NO2 — CID 154824431

IUPAChexylazanium;16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)[O-].CCCCCC[NH3+]
InChIInChI=1S/C18H36O2.C6H15N/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;1-2-3-4-5-6-7/h17H,3-16H2,1-2H3,(H,19,20);2-7H2,1H3
InChIKeyHUPOOSNNNBKAAG-UHFFFAOYSA-N
MW385.68 g/mol
LogP5.66
Rot. Bonds19

About hexylazanium;16-methylheptadecanoate

hexylazanium;16-methylheptadecanoate (PubChem CID 154824431) has the molecular formula C24H51NO2 and a molecular weight of 385.68 g/mol. Its IUPAC name is hexylazanium;16-methylheptadecanoate.

Molecular Properties

Compound Namehexylazanium;16-methylheptadecanoate
PubChem CID154824431
Molecular FormulaC24H51NO2
Molecular Weight385.68 g/mol
Exact Mass385.39
IUPAC Namehexylazanium;16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)[O-].CCCCCC[NH3+]
InChIInChI=1S/C18H36O2.C6H15N/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;1-2-3-4-5-6-7/h17H,3-16H2,1-2H3,(H,19,20);2-7H2,1H3
InChIKeyHUPOOSNNNBKAAG-UHFFFAOYSA-N
XLogP5.66
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.68
LogP ≤ 55.66
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

antimony(3+);decanoate;bis(6-methylheptanoate)
CID 20517200
dodecylazanium;octadecanoate
CID 21217555
nonylazanium;octadecanoate
CID 21217491
mercury(1+);6-methylheptanoate
CID 175025687
tetrakis(7-methyloctanoate);zirconium(4+)
CID 57346765
sodium 13-methyltetradecanoate
CID 44515571
calcium bis(16-methylheptadecanoate)
CID 6453880
6-methylheptanoate;rubidium(1+)
CID 88757744
tris(6-methylheptanoate);terbium(3+)
CID 175061376
molybdenum(4+);tetrakis(octanoate)
CID 14048363
(Z)-octadec-9-enoate;octylazanium
CID 135289707
2-methylnonadecane;propan-2-one
CID 141405407

Frequently Asked Questions

What is the IUPAC name of hexylazanium;16-methylheptadecanoate?
The IUPAC name of hexylazanium;16-methylheptadecanoate (CID 154824431) is hexylazanium;16-methylheptadecanoate.
What is the SMILES notation for hexylazanium;16-methylheptadecanoate?
The canonical SMILES for hexylazanium;16-methylheptadecanoate is CC(C)CCCCCCCCCCCCCCC(=O)[O-].CCCCCC[NH3+].
What is the InChIKey of hexylazanium;16-methylheptadecanoate?
The InChIKey is HUPOOSNNNBKAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C6H15N/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;1-2-3-4-5-6-7/h17H,3-16H2,1-2H3,(H,19,20);2-7H2,1H3.
What are the key properties of hexylazanium;16-methylheptadecanoate?
hexylazanium;16-methylheptadecanoate has a molecular weight of 385.68 g/mol, XLogP of 5.66, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexylazanium;16-methylheptadecanoate is sourced from PubChem (CID 154824431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).