methyl-nonacosan-15-yl-tetradecyl-(15-tetradecylnonacosan-15-yl)azanium bromide

C87H178BrN — CID 139891428

IUPACmethyl-nonacosan-15-yl-tetradecyl-(15-tetradecylnonacosan-15-yl)azanium bromide
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)[N+](C)(CCCCCCCCCCCCCC)C(CCCCCCCCCCCCCC)(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C87H178N.BrH/c1-8-14-20-26-32-38-44-50-56-62-68-74-80-86(81-75-69-63-57-51-45-39-33-27-21-15-9-2)88(7,85-79-73-67-61-55-49-43-37-31-25-19-13-6)87(82-76-70-64-58-52-46-40-34-28-22-16-10-3,83-77-71-65-59-53-47-41-35-29-23-17-11-4)84-78-72-66-60-54-48-42-36-30-24-18-12-5;/h86H,8-85H2,1-7H3;1H/q+1;/p-1
InChIKeyGMVQKJJBJDDLFS-UHFFFAOYSA-M
MW1318.29 g/mol
LogP29.70
Rot. Bonds80

About methyl-nonacosan-15-yl-tetradecyl-(15-tetradecylnonacosan-15-yl)azanium bromide

methyl-nonacosan-15-yl-tetradecyl-(15-tetradecylnonacosan-15-yl)azanium bromide (PubChem CID 139891428) has the molecular formula C87H178BrN and a molecular weight of 1318.29 g/mol. Its IUPAC name is methyl-nonacosan-15-yl-tetradecyl-(15-tetradecylnonacosan-15-yl)azanium bromide.

Molecular Properties

Compound Namemethyl-nonacosan-15-yl-tetradecyl-(15-tetradecylnonacosan-15-yl)azanium bromide
PubChem CID139891428
Molecular FormulaC87H178BrN
Molecular Weight1318.29 g/mol
Exact Mass1316.31
IUPAC Namemethyl-nonacosan-15-yl-tetradecyl-(15-tetradecylnonacosan-15-yl)azanium bromide
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)[N+](C)(CCCCCCCCCCCCCC)C(CCCCCCCCCCCCCC)(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C87H178N.BrH/c1-8-14-20-26-32-38-44-50-56-62-68-74-80-86(81-75-69-63-57-51-45-39-33-27-21-15-9-2)88(7,85-79-73-67-61-55-49-43-37-31-25-19-13-6)87(82-76-70-64-58-52-46-40-34-28-22-16-10-3,83-77-71-65-59-53-47-41-35-29-23-17-11-4)84-78-72-66-60-54-48-42-36-30-24-18-12-5;/h86H,8-85H2,1-7H3;1H/q+1;/p-1
InChIKeyGMVQKJJBJDDLFS-UHFFFAOYSA-M
XLogP29.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds80
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001318.29
LogP ≤ 529.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

heptatriacontan-19-yl-methyl-dioctadecylazanium
CID 174891998
dimethyl-nonacosan-13-yl-octadecylazanium chloride
CID 176902314
tris-decyl(dodecan-3-yl)azanium
CID 157450387
dibutyl-octadecyl-tetradecan-5-ylazanium
CID 87948519
dimethyl-octadecyl-octan-3-ylazanium
CID 22995160
23-docosylpentatetracontan-23-yl(trimethyl)azanium chloride
CID 176898262
trimethyl(octadecan-9-yl)azanium chloride
CID 86184812
ethyl-dimethyl-octadecan-9-ylazanium
CID 21324513
dibutyl-dodecyl-pentadec-1-en-4-ylazanium bromide
CID 174457034
2-hydroxyethyl-methyl-di(octadecan-3-yl)azanium
CID 22993215
decan-5-yl(trimethyl)azanium
CID 71390285
henicosan-3-yl-dimethyl-(3,3,3-trimethoxypropyl)azanium
CID 160833252

Frequently Asked Questions

What is the IUPAC name of methyl-nonacosan-15-yl-tetradecyl-(15-tetradecylnonacosan-15-yl)azanium bromide?
The IUPAC name of methyl-nonacosan-15-yl-tetradecyl-(15-tetradecylnonacosan-15-yl)azanium bromide (CID 139891428) is methyl-nonacosan-15-yl-tetradecyl-(15-tetradecylnonacosan-15-yl)azanium bromide.
What is the SMILES notation for methyl-nonacosan-15-yl-tetradecyl-(15-tetradecylnonacosan-15-yl)azanium bromide?
The canonical SMILES for methyl-nonacosan-15-yl-tetradecyl-(15-tetradecylnonacosan-15-yl)azanium bromide is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)[N+](C)(CCCCCCCCCCCCCC)C(CCCCCCCCCCCCCC)(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC.[Br-].
What is the InChIKey of methyl-nonacosan-15-yl-tetradecyl-(15-tetradecylnonacosan-15-yl)azanium bromide?
The InChIKey is GMVQKJJBJDDLFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C87H178N.BrH/c1-8-14-20-26-32-38-44-50-56-62-68-74-80-86(81-75-69-63-57-51-45-39-33-27-21-15-9-2)88(7,85-79-73-67-61-55-49-43-37-31-25-19-13-6)87(82-76-70-64-58-52-46-40-34-28-22-16-10-3,83-77-71-65-59-53-47-41-35-29-23-17-11-4)84-78-72-66-60-54-48-42-36-30-24-18-12-5;/h86H,8-85H2,1-7H3;1H/q+1;/p-1.
What are the key properties of methyl-nonacosan-15-yl-tetradecyl-(15-tetradecylnonacosan-15-yl)azanium bromide?
methyl-nonacosan-15-yl-tetradecyl-(15-tetradecylnonacosan-15-yl)azanium bromide has a molecular weight of 1318.29 g/mol, XLogP of 29.70, 80 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-nonacosan-15-yl-tetradecyl-(15-tetradecylnonacosan-15-yl)azanium bromide is sourced from PubChem (CID 139891428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).