hexadecyl-[[4-[[hexadecyl-bis(prop-2-enyl)azaniumyl]methyl]phenyl]methyl]-bis(prop-2-enyl)azanium diacetate

C56H100N2O4 — CID 73057770

IUPAChexadecyl-[[4-[[hexadecyl-bis(prop-2-enyl)azaniumyl]methyl]phenyl]methyl]-bis(prop-2-enyl)azanium diacetate
SMILESC=CC[N+](CC=C)(CCCCCCCCCCCCCCCC)Cc1ccc(C[N+](CC=C)(CC=C)CCCCCCCCCCCCCCCC)cc1.CC(=O)[O-].CC(=O)[O-]
InChIInChI=1S/C52H94N2.2C2H4O2/c1-7-13-15-17-19-21-23-25-27-29-31-33-35-37-47-53(43-9-3,44-10-4)49-51-39-41-52(42-40-51)50-54(45-11-5,46-12-6)48-38-36-34-32-30-28-26-24-22-20-18-16-14-8-2;2*1-2(3)4/h9-12,39-42H,3-8,13-38,43-50H2,1-2H3;2*1H3,(H,3,4)/q+2;;/p-2
InChIKeyMEUJOLMFBORLDG-UHFFFAOYSA-L
MW865.43 g/mol
LogP13.54
Rot. Bonds42

About hexadecyl-[[4-[[hexadecyl-bis(prop-2-enyl)azaniumyl]methyl]phenyl]methyl]-bis(prop-2-enyl)azanium diacetate

hexadecyl-[[4-[[hexadecyl-bis(prop-2-enyl)azaniumyl]methyl]phenyl]methyl]-bis(prop-2-enyl)azanium diacetate (PubChem CID 73057770) has the molecular formula C56H100N2O4 and a molecular weight of 865.43 g/mol. Its IUPAC name is hexadecyl-[[4-[[hexadecyl-bis(prop-2-enyl)azaniumyl]methyl]phenyl]methyl]-bis(prop-2-enyl)azanium diacetate.

Molecular Properties

Compound Namehexadecyl-[[4-[[hexadecyl-bis(prop-2-enyl)azaniumyl]methyl]phenyl]methyl]-bis(prop-2-enyl)azanium diacetate
PubChem CID73057770
Molecular FormulaC56H100N2O4
Molecular Weight865.43 g/mol
Exact Mass864.77
IUPAC Namehexadecyl-[[4-[[hexadecyl-bis(prop-2-enyl)azaniumyl]methyl]phenyl]methyl]-bis(prop-2-enyl)azanium diacetate
SMILESC=CC[N+](CC=C)(CCCCCCCCCCCCCCCC)Cc1ccc(C[N+](CC=C)(CC=C)CCCCCCCCCCCCCCCC)cc1.CC(=O)[O-].CC(=O)[O-]
InChIInChI=1S/C52H94N2.2C2H4O2/c1-7-13-15-17-19-21-23-25-27-29-31-33-35-37-47-53(43-9-3,44-10-4)49-51-39-41-52(42-40-51)50-54(45-11-5,46-12-6)48-38-36-34-32-30-28-26-24-22-20-18-16-14-8-2;2*1-2(3)4/h9-12,39-42H,3-8,13-38,43-50H2,1-2H3;2*1H3,(H,3,4)/q+2;;/p-2
InChIKeyMEUJOLMFBORLDG-UHFFFAOYSA-L
XLogP13.54
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds42
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.43
LogP ≤ 513.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze hexadecyl-[[4-[[hexadecyl-bis(prop-2-enyl)azaniumyl]methyl]phenyl]methyl]-bis(prop-2-enyl)azanium diacetate with MolForge

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Related Compounds

benzyl-didecyl-prop-2-enylazanium chloride
CID 87122462
bis(prop-2-enyl)-di(undecyl)azanium
CID 101038500
(4-ethenylphenyl)methyl-diethyl-octadecylazanium
CID 176773546
carboxymethyl-bis(prop-2-enyl)-undecylazanium
CID 101084862
dioctyl-bis(prop-2-enyl)azanium bromide
CID 19847234
dibutyl-octadecyl-prop-2-enylazanium
CID 87194444
di(nonadecyl)-bis(prop-2-enyl)azanium chloride
CID 168918662
pentyl-tris(prop-2-enyl)azanium
CID 87393488
dibutyl-dodecyl-prop-2-enylazanium bromide
CID 22348531
acetic acid;dodecyl-[[4-[[dodecyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium
CID 173275100
[4-[[diethyl(prop-2-enyl)azaniumyl]methyl]phenyl]methyl-diethyl-prop-2-enylazanium bromide
CID 54610948
(4-dodecylphenyl)methyl-trimethylazanium;acetate;hydrochloride
CID 173369291

Frequently Asked Questions

What is the IUPAC name of hexadecyl-[[4-[[hexadecyl-bis(prop-2-enyl)azaniumyl]methyl]phenyl]methyl]-bis(prop-2-enyl)azanium diacetate?
The IUPAC name of hexadecyl-[[4-[[hexadecyl-bis(prop-2-enyl)azaniumyl]methyl]phenyl]methyl]-bis(prop-2-enyl)azanium diacetate (CID 73057770) is hexadecyl-[[4-[[hexadecyl-bis(prop-2-enyl)azaniumyl]methyl]phenyl]methyl]-bis(prop-2-enyl)azanium diacetate.
What is the SMILES notation for hexadecyl-[[4-[[hexadecyl-bis(prop-2-enyl)azaniumyl]methyl]phenyl]methyl]-bis(prop-2-enyl)azanium diacetate?
The canonical SMILES for hexadecyl-[[4-[[hexadecyl-bis(prop-2-enyl)azaniumyl]methyl]phenyl]methyl]-bis(prop-2-enyl)azanium diacetate is C=CC[N+](CC=C)(CCCCCCCCCCCCCCCC)Cc1ccc(C[N+](CC=C)(CC=C)CCCCCCCCCCCCCCCC)cc1.CC(=O)[O-].CC(=O)[O-].
What is the InChIKey of hexadecyl-[[4-[[hexadecyl-bis(prop-2-enyl)azaniumyl]methyl]phenyl]methyl]-bis(prop-2-enyl)azanium diacetate?
The InChIKey is MEUJOLMFBORLDG-UHFFFAOYSA-L. The full InChI is InChI=1S/C52H94N2.2C2H4O2/c1-7-13-15-17-19-21-23-25-27-29-31-33-35-37-47-53(43-9-3,44-10-4)49-51-39-41-52(42-40-51)50-54(45-11-5,46-12-6)48-38-36-34-32-30-28-26-24-22-20-18-16-14-8-2;2*1-2(3)4/h9-12,39-42H,3-8,13-38,43-50H2,1-2H3;2*1H3,(H,3,4)/q+2;;/p-2.
What are the key properties of hexadecyl-[[4-[[hexadecyl-bis(prop-2-enyl)azaniumyl]methyl]phenyl]methyl]-bis(prop-2-enyl)azanium diacetate?
hexadecyl-[[4-[[hexadecyl-bis(prop-2-enyl)azaniumyl]methyl]phenyl]methyl]-bis(prop-2-enyl)azanium diacetate has a molecular weight of 865.43 g/mol, XLogP of 13.54, 42 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-[[4-[[hexadecyl-bis(prop-2-enyl)azaniumyl]methyl]phenyl]methyl]-bis(prop-2-enyl)azanium diacetate is sourced from PubChem (CID 73057770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).