hexadecyl-hydroxy-methyl-octadecan-2-ylazanium

C35H74NO+ — CID 23070330

IUPAChexadecyl-hydroxy-methyl-octadecan-2-ylazanium
SMILESCCCCCCCCCCCCCCCCC(C)[N+](C)(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C35H74NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(3)36(4,37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h35,37H,5-34H2,1-4H3/q+1
InChIKeyFHXSUCBLYFAQSZ-UHFFFAOYSA-N
MW524.98 g/mol
LogP12.56
Rot. Bonds31

About hexadecyl-hydroxy-methyl-octadecan-2-ylazanium

hexadecyl-hydroxy-methyl-octadecan-2-ylazanium (PubChem CID 23070330) has the molecular formula C35H74NO+ and a molecular weight of 524.98 g/mol. Its IUPAC name is hexadecyl-hydroxy-methyl-octadecan-2-ylazanium.

Molecular Properties

Compound Namehexadecyl-hydroxy-methyl-octadecan-2-ylazanium
PubChem CID23070330
Molecular FormulaC35H74NO+
Molecular Weight524.98 g/mol
Exact Mass524.58
IUPAC Namehexadecyl-hydroxy-methyl-octadecan-2-ylazanium
SMILESCCCCCCCCCCCCCCCCC(C)[N+](C)(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C35H74NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(3)36(4,37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h35,37H,5-34H2,1-4H3/q+1
InChIKeyFHXSUCBLYFAQSZ-UHFFFAOYSA-N
XLogP12.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds31
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.98
LogP ≤ 512.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

dodecyl-dihydroxy-tetradecan-2-ylazanium
CID 54272236
decyl-dimethyl-pentadecan-2-ylazanium
CID 88599864
decan-2-yl-dimethyl-pentadecylazanium
CID 87697488
heptadecan-2-yl-hexadecyl-dimethylazanium
CID 175181629
hexadecan-2-yl-hexadecyl-dimethylazanium chloride
CID 141338407
N-methyl-N-tetradecylheptadecan-2-amine oxide
CID 88638529
docosan-2-yl(trimethyl)azanium
CID 141375855
dodecyl(trimethyl)azanium;trimethyl(tetradecan-2-yl)azanium;dibromide
CID 173166740
decan-2-yl(trimethyl)azanium chloride
CID 174768597
icosan-2-yl(trimethyl)azanium chloride
CID 139396717
methyl-tri(octan-2-yl)azanium chloride
CID 12783666
heptatriacontan-19-yl-methyl-dioctadecylazanium
CID 174891998

Frequently Asked Questions

What is the IUPAC name of hexadecyl-hydroxy-methyl-octadecan-2-ylazanium?
The IUPAC name of hexadecyl-hydroxy-methyl-octadecan-2-ylazanium (CID 23070330) is hexadecyl-hydroxy-methyl-octadecan-2-ylazanium.
What is the SMILES notation for hexadecyl-hydroxy-methyl-octadecan-2-ylazanium?
The canonical SMILES for hexadecyl-hydroxy-methyl-octadecan-2-ylazanium is CCCCCCCCCCCCCCCCC(C)[N+](C)(O)CCCCCCCCCCCCCCCC.
What is the InChIKey of hexadecyl-hydroxy-methyl-octadecan-2-ylazanium?
The InChIKey is FHXSUCBLYFAQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H74NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(3)36(4,37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h35,37H,5-34H2,1-4H3/q+1.
What are the key properties of hexadecyl-hydroxy-methyl-octadecan-2-ylazanium?
hexadecyl-hydroxy-methyl-octadecan-2-ylazanium has a molecular weight of 524.98 g/mol, XLogP of 12.56, 31 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-hydroxy-methyl-octadecan-2-ylazanium is sourced from PubChem (CID 23070330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).