heptatriacontan-19-yl-methyl-dioctadecylazanium

C74H152N+ — CID 174891998

IUPACheptatriacontan-19-yl-methyl-dioctadecylazanium
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)[N+](C)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C74H152N/c1-6-10-14-18-22-26-30-34-38-42-46-50-54-58-62-66-70-74(71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-2)75(5,72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-3)73-69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-9-4/h74H,6-73H2,1-5H3/q+1
InChIKeyRIXYGYRJHWXCRH-UHFFFAOYSA-N
MW1056.04 g/mol
LogP27.63
Rot. Bonds69

About heptatriacontan-19-yl-methyl-dioctadecylazanium

heptatriacontan-19-yl-methyl-dioctadecylazanium (PubChem CID 174891998) has the molecular formula C74H152N+ and a molecular weight of 1056.04 g/mol. Its IUPAC name is heptatriacontan-19-yl-methyl-dioctadecylazanium.

Molecular Properties

Compound Nameheptatriacontan-19-yl-methyl-dioctadecylazanium
PubChem CID174891998
Molecular FormulaC74H152N+
Molecular Weight1056.04 g/mol
Exact Mass1055.19
IUPAC Nameheptatriacontan-19-yl-methyl-dioctadecylazanium
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)[N+](C)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C74H152N/c1-6-10-14-18-22-26-30-34-38-42-46-50-54-58-62-66-70-74(71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-2)75(5,72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-3)73-69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-9-4/h74H,6-73H2,1-5H3/q+1
InChIKeyRIXYGYRJHWXCRH-UHFFFAOYSA-N
XLogP27.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds69
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001056.04
LogP ≤ 527.63
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

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trimethyl(octadecan-9-yl)azanium chloride
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tris-decyl(dodecan-3-yl)azanium
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dibutyl-octadecyl-tetradecan-5-ylazanium
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butyl-dodecyl-methyl-(1-prop-2-enoyloxydecan-3-yl)azanium
CID 175488333
ethyl-dimethyl-octadecan-9-ylazanium
CID 21324513
decan-5-yl(trimethyl)azanium
CID 71390285
dimethyl-bis(6-octylhexadecyl)azanium
CID 132523612
docosan-3-yl(trimethyl)azanium chloride
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Frequently Asked Questions

What is the IUPAC name of heptatriacontan-19-yl-methyl-dioctadecylazanium?
The IUPAC name of heptatriacontan-19-yl-methyl-dioctadecylazanium (CID 174891998) is heptatriacontan-19-yl-methyl-dioctadecylazanium.
What is the SMILES notation for heptatriacontan-19-yl-methyl-dioctadecylazanium?
The canonical SMILES for heptatriacontan-19-yl-methyl-dioctadecylazanium is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)[N+](C)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of heptatriacontan-19-yl-methyl-dioctadecylazanium?
The InChIKey is RIXYGYRJHWXCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H152N/c1-6-10-14-18-22-26-30-34-38-42-46-50-54-58-62-66-70-74(71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-2)75(5,72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-3)73-69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-9-4/h74H,6-73H2,1-5H3/q+1.
What are the key properties of heptatriacontan-19-yl-methyl-dioctadecylazanium?
heptatriacontan-19-yl-methyl-dioctadecylazanium has a molecular weight of 1056.04 g/mol, XLogP of 27.63, 69 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptatriacontan-19-yl-methyl-dioctadecylazanium is sourced from PubChem (CID 174891998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).