hexadecyl-di(propan-2-yl)azanium;octadecanoate

C40H83NO2 — CID 134501364

IUPAChexadecyl-di(propan-2-yl)azanium;octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCC[NH+](C(C)C)C(C)C
InChIInChI=1S/C22H47N.C18H36O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(21(2)3)22(4)5;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h21-22H,6-20H2,1-5H3;2-17H2,1H3,(H,19,20)
InChIKeyPTXNKBMFRGTAAI-UHFFFAOYSA-N
MW610.11 g/mol
LogP11.17
Rot. Bonds33

About hexadecyl-di(propan-2-yl)azanium;octadecanoate

hexadecyl-di(propan-2-yl)azanium;octadecanoate (PubChem CID 134501364) has the molecular formula C40H83NO2 and a molecular weight of 610.11 g/mol. Its IUPAC name is hexadecyl-di(propan-2-yl)azanium;octadecanoate.

Molecular Properties

Compound Namehexadecyl-di(propan-2-yl)azanium;octadecanoate
PubChem CID134501364
Molecular FormulaC40H83NO2
Molecular Weight610.11 g/mol
Exact Mass609.64
IUPAC Namehexadecyl-di(propan-2-yl)azanium;octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCC[NH+](C(C)C)C(C)C
InChIInChI=1S/C22H47N.C18H36O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(21(2)3)22(4)5;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h21-22H,6-20H2,1-5H3;2-17H2,1H3,(H,19,20)
InChIKeyPTXNKBMFRGTAAI-UHFFFAOYSA-N
XLogP11.17
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.11
LogP ≤ 511.17
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-pentadecyl-propan-2-ylazanium;octadecanoate
CID 134501326
ethyl-pentadecyl-propan-2-ylazanium;octadecanoate
CID 134501383
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
dimethyl(octadecyl)azanium;hexadecanoate
CID 21223193
di(propan-2-yl)azanium;heptanoate
CID 87523966
decyl(dimethyl)azanium;hexanoate
CID 87523798
iron(3+);tris(tricosanoate)
CID 102117240
tris(hexadecanoate);holmium(3+)
CID 175176417
sodium hentriacontanoate
CID 139987799
bismuth decanoate
CID 172855366

Frequently Asked Questions

What is the IUPAC name of hexadecyl-di(propan-2-yl)azanium;octadecanoate?
The IUPAC name of hexadecyl-di(propan-2-yl)azanium;octadecanoate (CID 134501364) is hexadecyl-di(propan-2-yl)azanium;octadecanoate.
What is the SMILES notation for hexadecyl-di(propan-2-yl)azanium;octadecanoate?
The canonical SMILES for hexadecyl-di(propan-2-yl)azanium;octadecanoate is CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCC[NH+](C(C)C)C(C)C.
What is the InChIKey of hexadecyl-di(propan-2-yl)azanium;octadecanoate?
The InChIKey is PTXNKBMFRGTAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47N.C18H36O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(21(2)3)22(4)5;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h21-22H,6-20H2,1-5H3;2-17H2,1H3,(H,19,20).
What are the key properties of hexadecyl-di(propan-2-yl)azanium;octadecanoate?
hexadecyl-di(propan-2-yl)azanium;octadecanoate has a molecular weight of 610.11 g/mol, XLogP of 11.17, 33 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-di(propan-2-yl)azanium;octadecanoate is sourced from PubChem (CID 134501364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).