azanium methyl 2,2-dimethyloctadecanoate

C21H46NO2+ — CID 22238515

IUPACazanium methyl 2,2-dimethyloctadecanoate
SMILESCCCCCCCCCCCCCCCCC(C)(C)C(=O)OC.[NH4+]
InChIInChI=1S/C21H42O2.H3N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(2,3)20(22)23-4;/h5-19H2,1-4H3;1H3/p+1
InChIKeyHPDBJMHILFZLFZ-UHFFFAOYSA-O
MW344.60 g/mol
LogP7.43
Rot. Bonds16

About azanium methyl 2,2-dimethyloctadecanoate

azanium methyl 2,2-dimethyloctadecanoate (PubChem CID 22238515) has the molecular formula C21H46NO2+ and a molecular weight of 344.60 g/mol. Its IUPAC name is azanium methyl 2,2-dimethyloctadecanoate.

Molecular Properties

Compound Nameazanium methyl 2,2-dimethyloctadecanoate
PubChem CID22238515
Molecular FormulaC21H46NO2+
Molecular Weight344.60 g/mol
Exact Mass344.35
IUPAC Nameazanium methyl 2,2-dimethyloctadecanoate
SMILESCCCCCCCCCCCCCCCCC(C)(C)C(=O)OC.[NH4+]
InChIInChI=1S/C21H42O2.H3N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(2,3)20(22)23-4;/h5-19H2,1-4H3;1H3/p+1
InChIKeyHPDBJMHILFZLFZ-UHFFFAOYSA-O
XLogP7.43
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.60
LogP ≤ 57.43
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

methyl 2,2-dimethylnonadeca-10,13-dienoate
CID 123723232
methyl 2-hydroxy-2-methylnonanoate
CID 62212880
dimethyl 2,2-di(nonyl)propanedioate
CID 166760695
methyl 2-chloro-2-methyldodecanoate
CID 14293501
methyl 2-methyl-2-sulfanylnonadecanoate
CID 88720330
9-methoxy-8,8-dimethyl-9-oxononanoic acid
CID 156679792
propyl 2,2-dimethylhexadecanoate
CID 57107993
bis(2,2-dimethyloctanoyloxy)lead
CID 90470718
methyl 2-hydroxy-2-methylheptanoate
CID 80558778
methyl 2,2-difluoroheptadecanoate
CID 150501536
methyl 2,2-difluorodecanoate
CID 22025599
methyl 2-amino-2-hydroxytetradecanoate
CID 174591192

Frequently Asked Questions

What is the IUPAC name of azanium methyl 2,2-dimethyloctadecanoate?
The IUPAC name of azanium methyl 2,2-dimethyloctadecanoate (CID 22238515) is azanium methyl 2,2-dimethyloctadecanoate.
What is the SMILES notation for azanium methyl 2,2-dimethyloctadecanoate?
The canonical SMILES for azanium methyl 2,2-dimethyloctadecanoate is CCCCCCCCCCCCCCCCC(C)(C)C(=O)OC.[NH4+].
What is the InChIKey of azanium methyl 2,2-dimethyloctadecanoate?
The InChIKey is HPDBJMHILFZLFZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H42O2.H3N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(2,3)20(22)23-4;/h5-19H2,1-4H3;1H3/p+1.
What are the key properties of azanium methyl 2,2-dimethyloctadecanoate?
azanium methyl 2,2-dimethyloctadecanoate has a molecular weight of 344.60 g/mol, XLogP of 7.43, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azanium methyl 2,2-dimethyloctadecanoate is sourced from PubChem (CID 22238515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).