dimethyl-(4-undecylphenyl)azanium;dioctadecyl-(4-undecylphenyl)azanium

C72H136N2+2 — CID 158513623

IUPACdimethyl-(4-undecylphenyl)azanium;dioctadecyl-(4-undecylphenyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCCCC)c1ccc(CCCCCCCCCCC)cc1.CCCCCCCCCCCc1ccc([NH+](C)C)cc1
InChIInChI=1S/C53H101N.C19H33N/c1-4-7-10-13-16-19-21-23-25-27-29-31-34-37-40-43-50-54(51-44-41-38-35-32-30-28-26-24-22-20-17-14-11-8-5-2)53-48-46-52(47-49-53)45-42-39-36-33-18-15-12-9-6-3;1-4-5-6-7-8-9-10-11-12-13-18-14-16-19(17-15-18)20(2)3/h46-49H,4-45,50-51H2,1-3H3;14-17H,4-13H2,1-3H3/p+2
InChIKeyUVJGNLWFGVJJDJ-UHFFFAOYSA-P
MW1029.89 g/mol
LogP22.34
Rot. Bonds56

About dimethyl-(4-undecylphenyl)azanium;dioctadecyl-(4-undecylphenyl)azanium

dimethyl-(4-undecylphenyl)azanium;dioctadecyl-(4-undecylphenyl)azanium (PubChem CID 158513623) has the molecular formula C72H136N2+2 and a molecular weight of 1029.89 g/mol. Its IUPAC name is dimethyl-(4-undecylphenyl)azanium;dioctadecyl-(4-undecylphenyl)azanium.

Molecular Properties

Compound Namedimethyl-(4-undecylphenyl)azanium;dioctadecyl-(4-undecylphenyl)azanium
PubChem CID158513623
Molecular FormulaC72H136N2+2
Molecular Weight1029.89 g/mol
Exact Mass1029.07
IUPAC Namedimethyl-(4-undecylphenyl)azanium;dioctadecyl-(4-undecylphenyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCCCC)c1ccc(CCCCCCCCCCC)cc1.CCCCCCCCCCCc1ccc([NH+](C)C)cc1
InChIInChI=1S/C53H101N.C19H33N/c1-4-7-10-13-16-19-21-23-25-27-29-31-34-37-40-43-50-54(51-44-41-38-35-32-30-28-26-24-22-20-17-14-11-8-5-2)53-48-46-52(47-49-53)45-42-39-36-33-18-15-12-9-6-3;1-4-5-6-7-8-9-10-11-12-13-18-14-16-19(17-15-18)20(2)3/h46-49H,4-45,50-51H2,1-3H3;14-17H,4-13H2,1-3H3/p+2
InChIKeyUVJGNLWFGVJJDJ-UHFFFAOYSA-P
XLogP22.34
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds56
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.89
LogP ≤ 522.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl-octadecyl-(4-undecylphenyl)azanium
CID 153446503
ethyl-(4-nonadecylphenyl)-octadecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 158002477
ethyl-(4-nonadecylphenyl)-octadecylazanium;tetrakis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)boranuide
CID 162730691
1-butyl-4-nonylbenzene
CID 59545302
1-bromo-4-dodecylbenzene
CID 15120506
1-bromo-4-hexadecylbenzene
CID 598602
1-bromo-4-tetradecylbenzene
CID 71337489
1-ethyl-4-octacosylbenzene
CID 175218304
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-methyl-4-octylbenzene
CID 11052746
magnesium;1-ethyl-4-heptylbenzene;bromide
CID 156847228
4-(4-hexylphenyl)butyl-dimethylphosphane
CID 142018377

Frequently Asked Questions

What is the IUPAC name of dimethyl-(4-undecylphenyl)azanium;dioctadecyl-(4-undecylphenyl)azanium?
The IUPAC name of dimethyl-(4-undecylphenyl)azanium;dioctadecyl-(4-undecylphenyl)azanium (CID 158513623) is dimethyl-(4-undecylphenyl)azanium;dioctadecyl-(4-undecylphenyl)azanium.
What is the SMILES notation for dimethyl-(4-undecylphenyl)azanium;dioctadecyl-(4-undecylphenyl)azanium?
The canonical SMILES for dimethyl-(4-undecylphenyl)azanium;dioctadecyl-(4-undecylphenyl)azanium is CCCCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCCCC)c1ccc(CCCCCCCCCCC)cc1.CCCCCCCCCCCc1ccc([NH+](C)C)cc1.
What is the InChIKey of dimethyl-(4-undecylphenyl)azanium;dioctadecyl-(4-undecylphenyl)azanium?
The InChIKey is UVJGNLWFGVJJDJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C53H101N.C19H33N/c1-4-7-10-13-16-19-21-23-25-27-29-31-34-37-40-43-50-54(51-44-41-38-35-32-30-28-26-24-22-20-17-14-11-8-5-2)53-48-46-52(47-49-53)45-42-39-36-33-18-15-12-9-6-3;1-4-5-6-7-8-9-10-11-12-13-18-14-16-19(17-15-18)20(2)3/h46-49H,4-45,50-51H2,1-3H3;14-17H,4-13H2,1-3H3/p+2.
What are the key properties of dimethyl-(4-undecylphenyl)azanium;dioctadecyl-(4-undecylphenyl)azanium?
dimethyl-(4-undecylphenyl)azanium;dioctadecyl-(4-undecylphenyl)azanium has a molecular weight of 1029.89 g/mol, XLogP of 22.34, 56 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(4-undecylphenyl)azanium;dioctadecyl-(4-undecylphenyl)azanium is sourced from PubChem (CID 158513623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).