[4-[dimethyl(tetradecyl)azaniumyl]-2,3-dihydroxybutyl]-dimethyl-tetradecylazanium

C36H78N2O2+2 — CID 101147257

IUPAC[4-[dimethyl(tetradecyl)azaniumyl]-2,3-dihydroxybutyl]-dimethyl-tetradecylazanium
SMILESCCCCCCCCCCCCCC[N+](C)(C)CC(O)C(O)C[N+](C)(C)CCCCCCCCCCCCCC
InChIInChI=1S/C36H78N2O2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-37(3,4)33-35(39)36(40)34-38(5,6)32-30-28-26-24-22-20-18-16-14-12-10-8-2/h35-36,39-40H,7-34H2,1-6H3/q+2
InChIKeyATPTYBGZJRNHHO-UHFFFAOYSA-N
MW571.03 g/mol
LogP9.26
Rot. Bonds31

About [4-[dimethyl(tetradecyl)azaniumyl]-2,3-dihydroxybutyl]-dimethyl-tetradecylazanium

[4-[dimethyl(tetradecyl)azaniumyl]-2,3-dihydroxybutyl]-dimethyl-tetradecylazanium (PubChem CID 101147257) has the molecular formula C36H78N2O2+2 and a molecular weight of 571.03 g/mol. Its IUPAC name is [4-[dimethyl(tetradecyl)azaniumyl]-2,3-dihydroxybutyl]-dimethyl-tetradecylazanium.

Molecular Properties

Compound Name[4-[dimethyl(tetradecyl)azaniumyl]-2,3-dihydroxybutyl]-dimethyl-tetradecylazanium
PubChem CID101147257
Molecular FormulaC36H78N2O2+2
Molecular Weight571.03 g/mol
Exact Mass570.61
IUPAC Name[4-[dimethyl(tetradecyl)azaniumyl]-2,3-dihydroxybutyl]-dimethyl-tetradecylazanium
SMILESCCCCCCCCCCCCCC[N+](C)(C)CC(O)C(O)C[N+](C)(C)CCCCCCCCCCCCCC
InChIInChI=1S/C36H78N2O2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-37(3,4)33-35(39)36(40)34-38(5,6)32-30-28-26-24-22-20-18-16-14-12-10-8-2/h35-36,39-40H,7-34H2,1-6H3/q+2
InChIKeyATPTYBGZJRNHHO-UHFFFAOYSA-N
XLogP9.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.03
LogP ≤ 59.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-[dimethyl(tetradecyl)azaniumyl]-2,3-dihydroxybutyl]-dimethyl-tetradecylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-tetradecylazanium
CID 98159789
dimethyl-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-tetradecylazanium
CID 98159786
dimethyl-nonyl-(2,3,4,5,6-pentahydroxyhexyl)azanium bromide
CID 45048275
decyl-(2-hydroxydodecyl)-dimethylazanium
CID 10072473
2-hydroxyhexadecyl-dimethyl-octadecylazanium chloride
CID 175188143
3-[dimethyl(octadecyl)azaniumyl]propyl-(2-hydroxyoctadecyl)-dimethylazanium
CID 21259645
(3-bromo-2-hydroxypropyl)-dimethyl-octadecylazanium chloride
CID 88963062
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 12958280
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium
CID 154726413
decyl-dimethyl-tetradecylazanium
CID 13075680

Frequently Asked Questions

What is the IUPAC name of [4-[dimethyl(tetradecyl)azaniumyl]-2,3-dihydroxybutyl]-dimethyl-tetradecylazanium?
The IUPAC name of [4-[dimethyl(tetradecyl)azaniumyl]-2,3-dihydroxybutyl]-dimethyl-tetradecylazanium (CID 101147257) is [4-[dimethyl(tetradecyl)azaniumyl]-2,3-dihydroxybutyl]-dimethyl-tetradecylazanium.
What is the SMILES notation for [4-[dimethyl(tetradecyl)azaniumyl]-2,3-dihydroxybutyl]-dimethyl-tetradecylazanium?
The canonical SMILES for [4-[dimethyl(tetradecyl)azaniumyl]-2,3-dihydroxybutyl]-dimethyl-tetradecylazanium is CCCCCCCCCCCCCC[N+](C)(C)CC(O)C(O)C[N+](C)(C)CCCCCCCCCCCCCC.
What is the InChIKey of [4-[dimethyl(tetradecyl)azaniumyl]-2,3-dihydroxybutyl]-dimethyl-tetradecylazanium?
The InChIKey is ATPTYBGZJRNHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H78N2O2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-37(3,4)33-35(39)36(40)34-38(5,6)32-30-28-26-24-22-20-18-16-14-12-10-8-2/h35-36,39-40H,7-34H2,1-6H3/q+2.
What are the key properties of [4-[dimethyl(tetradecyl)azaniumyl]-2,3-dihydroxybutyl]-dimethyl-tetradecylazanium?
[4-[dimethyl(tetradecyl)azaniumyl]-2,3-dihydroxybutyl]-dimethyl-tetradecylazanium has a molecular weight of 571.03 g/mol, XLogP of 9.26, 31 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[dimethyl(tetradecyl)azaniumyl]-2,3-dihydroxybutyl]-dimethyl-tetradecylazanium is sourced from PubChem (CID 101147257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).