methyl-pentadecyl-propan-2-ylazanium;octadecanoate

C37H77NO2 — CID 134501326

IUPACmethyl-pentadecyl-propan-2-ylazanium;octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCC[NH+](C)C(C)C
InChIInChI=1S/C19H41N.C18H36O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(4)19(2)3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h19H,5-18H2,1-4H3;2-17H2,1H3,(H,19,20)
InChIKeyPFXIPLAQJFOFSI-UHFFFAOYSA-N
MW568.03 g/mol
LogP10.00
Rot. Bonds31

About methyl-pentadecyl-propan-2-ylazanium;octadecanoate

methyl-pentadecyl-propan-2-ylazanium;octadecanoate (PubChem CID 134501326) has the molecular formula C37H77NO2 and a molecular weight of 568.03 g/mol. Its IUPAC name is methyl-pentadecyl-propan-2-ylazanium;octadecanoate.

Molecular Properties

Compound Namemethyl-pentadecyl-propan-2-ylazanium;octadecanoate
PubChem CID134501326
Molecular FormulaC37H77NO2
Molecular Weight568.03 g/mol
Exact Mass567.60
IUPAC Namemethyl-pentadecyl-propan-2-ylazanium;octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCC[NH+](C)C(C)C
InChIInChI=1S/C19H41N.C18H36O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(4)19(2)3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h19H,5-18H2,1-4H3;2-17H2,1H3,(H,19,20)
InChIKeyPFXIPLAQJFOFSI-UHFFFAOYSA-N
XLogP10.00
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.03
LogP ≤ 510.00
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

hexadecyl-di(propan-2-yl)azanium;octadecanoate
CID 134501364
dimethyl(octadecyl)azanium;hexadecanoate
CID 21223193
decyl(dimethyl)azanium;hexanoate
CID 87523798
ethyl-pentadecyl-propan-2-ylazanium;octadecanoate
CID 134501383
hexadecyl-methyl-propan-2-ylazanium chloride
CID 134500872
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
ethyl-methyl-tetradecylazanium;octadecanoate
CID 134501498
di(propan-2-yl)azanium;heptanoate
CID 87523966
lithium octatriacontanoate
CID 139791501
lithium nonapentacontanoate
CID 139791529

Frequently Asked Questions

What is the IUPAC name of methyl-pentadecyl-propan-2-ylazanium;octadecanoate?
The IUPAC name of methyl-pentadecyl-propan-2-ylazanium;octadecanoate (CID 134501326) is methyl-pentadecyl-propan-2-ylazanium;octadecanoate.
What is the SMILES notation for methyl-pentadecyl-propan-2-ylazanium;octadecanoate?
The canonical SMILES for methyl-pentadecyl-propan-2-ylazanium;octadecanoate is CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCC[NH+](C)C(C)C.
What is the InChIKey of methyl-pentadecyl-propan-2-ylazanium;octadecanoate?
The InChIKey is PFXIPLAQJFOFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41N.C18H36O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(4)19(2)3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h19H,5-18H2,1-4H3;2-17H2,1H3,(H,19,20).
What are the key properties of methyl-pentadecyl-propan-2-ylazanium;octadecanoate?
methyl-pentadecyl-propan-2-ylazanium;octadecanoate has a molecular weight of 568.03 g/mol, XLogP of 10.00, 31 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-pentadecyl-propan-2-ylazanium;octadecanoate is sourced from PubChem (CID 134501326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).