dodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxycarbonyloxy]ethyl]-dimethylazanium

C33H70N2O3+2 — CID 102200373

IUPACdodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxycarbonyloxy]ethyl]-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCOC(=O)OCC[N+](C)(C)CCCCCCCCCCCC
InChIInChI=1S/C33H70N2O3/c1-7-9-11-13-15-17-19-21-23-25-27-34(3,4)29-31-37-33(36)38-32-30-35(5,6)28-26-24-22-20-18-16-14-12-10-8-2/h7-32H2,1-6H3/q+2
InChIKeyXWGSXZQTOMTRPV-UHFFFAOYSA-N
MW542.93 g/mol
LogP9.13
Rot. Bonds28

About dodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxycarbonyloxy]ethyl]-dimethylazanium

dodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxycarbonyloxy]ethyl]-dimethylazanium (PubChem CID 102200373) has the molecular formula C33H70N2O3+2 and a molecular weight of 542.93 g/mol. Its IUPAC name is dodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxycarbonyloxy]ethyl]-dimethylazanium.

Molecular Properties

Compound Namedodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxycarbonyloxy]ethyl]-dimethylazanium
PubChem CID102200373
Molecular FormulaC33H70N2O3+2
Molecular Weight542.93 g/mol
Exact Mass542.54
IUPAC Namedodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxycarbonyloxy]ethyl]-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCOC(=O)OCC[N+](C)(C)CCCCCCCCCCCC
InChIInChI=1S/C33H70N2O3/c1-7-9-11-13-15-17-19-21-23-25-27-34(3,4)29-31-37-33(36)38-32-30-35(5,6)28-26-24-22-20-18-16-14-12-10-8-2/h7-32H2,1-6H3/q+2
InChIKeyXWGSXZQTOMTRPV-UHFFFAOYSA-N
XLogP9.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.93
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-acetyloxyethyl-dimethyl-tetradecylazanium bromide
CID 14625468
2-acetyloxyethyl-dimethyl-pentylazanium
CID 71364720
hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium
CID 11766379
2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium
CID 10259092
2-ethenoxycarbonyloxyethyl-dimethyl-pentylazanium
CID 123168561
2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide
CID 10259942
hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride
CID 175686305
dodecyl-dimethyl-[2-(2-sulfanylacetyl)oxyethyl]azanium
CID 102448520
hexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide
CID 10008992
dodecyl-[2-[10-[2-[dodecyl(dimethyl)azaniumyl]ethoxy]-10-oxodecanoyl]oxyethyl]-dimethylazanium dibromide
CID 10440557
dodecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 15616472
decyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium
CID 45270101

Frequently Asked Questions

What is the IUPAC name of dodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxycarbonyloxy]ethyl]-dimethylazanium?
The IUPAC name of dodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxycarbonyloxy]ethyl]-dimethylazanium (CID 102200373) is dodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxycarbonyloxy]ethyl]-dimethylazanium.
What is the SMILES notation for dodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxycarbonyloxy]ethyl]-dimethylazanium?
The canonical SMILES for dodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxycarbonyloxy]ethyl]-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)CCOC(=O)OCC[N+](C)(C)CCCCCCCCCCCC.
What is the InChIKey of dodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxycarbonyloxy]ethyl]-dimethylazanium?
The InChIKey is XWGSXZQTOMTRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H70N2O3/c1-7-9-11-13-15-17-19-21-23-25-27-34(3,4)29-31-37-33(36)38-32-30-35(5,6)28-26-24-22-20-18-16-14-12-10-8-2/h7-32H2,1-6H3/q+2.
What are the key properties of dodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxycarbonyloxy]ethyl]-dimethylazanium?
dodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxycarbonyloxy]ethyl]-dimethylazanium has a molecular weight of 542.93 g/mol, XLogP of 9.13, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxycarbonyloxy]ethyl]-dimethylazanium is sourced from PubChem (CID 102200373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).