dodecyl-dihydroxy-tetradecan-2-ylazanium

C26H56NO2+ — CID 54272236

IUPACdodecyl-dihydroxy-tetradecan-2-ylazanium
SMILESCCCCCCCCCCCCC(C)[N+](O)(O)CCCCCCCCCCCC
InChIInChI=1S/C26H56NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26(3)27(28,29)25-23-21-19-17-15-13-11-9-7-5-2/h26,28-29H,4-25H2,1-3H3/q+1
InChIKeyRKYRTDXCGOIPDL-UHFFFAOYSA-N
MW414.74 g/mol
LogP9.20
Rot. Bonds23

About dodecyl-dihydroxy-tetradecan-2-ylazanium

dodecyl-dihydroxy-tetradecan-2-ylazanium (PubChem CID 54272236) has the molecular formula C26H56NO2+ and a molecular weight of 414.74 g/mol. Its IUPAC name is dodecyl-dihydroxy-tetradecan-2-ylazanium.

Molecular Properties

Compound Namedodecyl-dihydroxy-tetradecan-2-ylazanium
PubChem CID54272236
Molecular FormulaC26H56NO2+
Molecular Weight414.74 g/mol
Exact Mass414.43
IUPAC Namedodecyl-dihydroxy-tetradecan-2-ylazanium
SMILESCCCCCCCCCCCCC(C)[N+](O)(O)CCCCCCCCCCCC
InChIInChI=1S/C26H56NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26(3)27(28,29)25-23-21-19-17-15-13-11-9-7-5-2/h26,28-29H,4-25H2,1-3H3/q+1
InChIKeyRKYRTDXCGOIPDL-UHFFFAOYSA-N
XLogP9.20
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.74
LogP ≤ 59.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

hexadecyl-hydroxy-methyl-octadecan-2-ylazanium
CID 23070330
dodecyl(trimethyl)azanium;trimethyl(tetradecan-2-yl)azanium;dibromide
CID 173166740
decan-2-yl-dimethyl-pentadecylazanium
CID 87697488
heptadecan-2-yl-hexadecyl-dimethylazanium
CID 175181629
decyl-dimethyl-pentadecan-2-ylazanium
CID 88599864
trimethyl(15-methyltricosyl)azanium
CID 23293385
hexadecan-2-yl-hexadecyl-dimethylazanium chloride
CID 141338407
N-methyl-N-tetradecylheptadecan-2-amine oxide
CID 88638529
docosan-2-yl(trimethyl)azanium
CID 141375855
octan-2-ol
CID 20083
heptane;heptan-2-ol
CID 157400640
(2S)-octadecan-2-ol
CID 25022019

Frequently Asked Questions

What is the IUPAC name of dodecyl-dihydroxy-tetradecan-2-ylazanium?
The IUPAC name of dodecyl-dihydroxy-tetradecan-2-ylazanium (CID 54272236) is dodecyl-dihydroxy-tetradecan-2-ylazanium.
What is the SMILES notation for dodecyl-dihydroxy-tetradecan-2-ylazanium?
The canonical SMILES for dodecyl-dihydroxy-tetradecan-2-ylazanium is CCCCCCCCCCCCC(C)[N+](O)(O)CCCCCCCCCCCC.
What is the InChIKey of dodecyl-dihydroxy-tetradecan-2-ylazanium?
The InChIKey is RKYRTDXCGOIPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H56NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26(3)27(28,29)25-23-21-19-17-15-13-11-9-7-5-2/h26,28-29H,4-25H2,1-3H3/q+1.
What are the key properties of dodecyl-dihydroxy-tetradecan-2-ylazanium?
dodecyl-dihydroxy-tetradecan-2-ylazanium has a molecular weight of 414.74 g/mol, XLogP of 9.20, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-dihydroxy-tetradecan-2-ylazanium is sourced from PubChem (CID 54272236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).