dodecyl-[3-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)-methylamino]propyl]-dimethylazanium

C22H41N2O3+ — CID 155522196

IUPACdodecyl-[3-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)-methylamino]propyl]-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCCN(C)c1c(O)c(=O)c1=O
InChIInChI=1S/C22H40N2O3/c1-5-6-7-8-9-10-11-12-13-14-17-24(3,4)18-15-16-23(2)19-20(25)22(27)21(19)26/h5-18H2,1-4H3/p+1
InChIKeyAHSBBPADYBPBPR-UHFFFAOYSA-O
MW381.58 g/mol
LogP3.81
Rot. Bonds16

About dodecyl-[3-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)-methylamino]propyl]-dimethylazanium

dodecyl-[3-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)-methylamino]propyl]-dimethylazanium (PubChem CID 155522196) has the molecular formula C22H41N2O3+ and a molecular weight of 381.58 g/mol. Its IUPAC name is dodecyl-[3-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)-methylamino]propyl]-dimethylazanium.

Molecular Properties

Compound Namedodecyl-[3-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)-methylamino]propyl]-dimethylazanium
PubChem CID155522196
Molecular FormulaC22H41N2O3+
Molecular Weight381.58 g/mol
Exact Mass381.31
IUPAC Namedodecyl-[3-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)-methylamino]propyl]-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCCN(C)c1c(O)c(=O)c1=O
InChIInChI=1S/C22H40N2O3/c1-5-6-7-8-9-10-11-12-13-14-17-24(3,4)18-15-16-23(2)19-20(25)22(27)21(19)26/h5-18H2,1-4H3/p+1
InChIKeyAHSBBPADYBPBPR-UHFFFAOYSA-O
XLogP3.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.58
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

boranuide;hexadecyl-hexyl-dimethylazanium
CID 173258453
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
dodecyl-dimethyl-undecylazanium
CID 21491028
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-dimethyl-tetradecylazanium
CID 13075680
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 12958280
decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
CID 12958288
decyl-heptadecyl-dimethylazanium
CID 22158969
decyl-[5-[decyl(dimethyl)azaniumyl]pentyl]-dimethylazanium
CID 12958282
dimethyl-pentyl-tridecylazanium
CID 160884159

Frequently Asked Questions

What is the IUPAC name of dodecyl-[3-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)-methylamino]propyl]-dimethylazanium?
The IUPAC name of dodecyl-[3-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)-methylamino]propyl]-dimethylazanium (CID 155522196) is dodecyl-[3-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)-methylamino]propyl]-dimethylazanium.
What is the SMILES notation for dodecyl-[3-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)-methylamino]propyl]-dimethylazanium?
The canonical SMILES for dodecyl-[3-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)-methylamino]propyl]-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)CCCN(C)c1c(O)c(=O)c1=O.
What is the InChIKey of dodecyl-[3-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)-methylamino]propyl]-dimethylazanium?
The InChIKey is AHSBBPADYBPBPR-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H40N2O3/c1-5-6-7-8-9-10-11-12-13-14-17-24(3,4)18-15-16-23(2)19-20(25)22(27)21(19)26/h5-18H2,1-4H3/p+1.
What are the key properties of dodecyl-[3-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)-methylamino]propyl]-dimethylazanium?
dodecyl-[3-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)-methylamino]propyl]-dimethylazanium has a molecular weight of 381.58 g/mol, XLogP of 3.81, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-[3-[(2-hydroxy-3,4-dioxocyclobuten-1-yl)-methylamino]propyl]-dimethylazanium is sourced from PubChem (CID 155522196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).