N,N-dimethyldodecan-1-amine oxide;2-[dimethyl(octyl)azaniumyl]acetate;2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate;3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate;2-[dodecyl(dimethyl)azaniumyl]acetate;2-[dodecyl(dimethyl)azaniumyl]ethyl hydrogen phosphate;3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate;3-[2-heptadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]propanoate;2-[hexyl(dimethyl)azaniumyl]acetate

C149H311N12O25PS2 — CID 162222237

IUPACN,N-dimethyldodecan-1-amine oxide;2-[dimethyl(octyl)azaniumyl]acetate;2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate;3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate;2-[dodecyl(dimethyl)azaniumyl]acetate;2-[dodecyl(dimethyl)azaniumyl]ethyl hydrogen phosphate;3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate;3-[2-heptadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]propanoate;2-[hexyl(dimethyl)azaniumyl]acetate
SMILESCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-].CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-].CCCCCCCCCCCCCCCCCC1=NCC[N+]1(CCO)CCC(=O)[O-].CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-].CCCCCCCCCCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-].CCCCCCCCCCCC[N+](C)(C)CCOP(=O)([O-])O.CCCCCCCCCCCC[N+](C)(C)[O-].CCCCCCCC[N+](C)(C)CC(=O)[O-].CCCCCC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C25H48N2O3.C20H42N2O4S.C19H38N2O3.C17H37NO4S.C16H36NO4P.C16H33NO2.C14H31NO.C12H25NO2.C10H21NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-26-19-21-27(24,22-23-28)20-18-25(29)30;1-4-5-6-7-8-9-10-11-12-15-20(23)21-16-13-17-22(2,3)18-14-19-27(24,25)26;1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24;1-4-5-6-7-8-9-10-11-12-13-14-18(2,3)15-17(19)16-23(20,21)22;1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16-21-22(18,19)20;1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19;1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16;1-4-5-6-7-8-9-10-13(2,3)11-12(14)15;1-4-5-6-7-8-11(2,3)9-10(12)13/h28H,2-23H2,1H3;4-19H2,1-3H3,(H-,21,23,24,25,26);4-17H2,1-3H3,(H-,20,22,23,24);17,19H,4-16H2,1-3H3;4-16H2,1-3H3,(H-,18,19,20);4-15H2,1-3H3;4-14H2,1-3H3;4-11H2,1-3H3;4-9H2,1-3H3
InChIKeyZUGWDHRCEBQGHT-UHFFFAOYSA-N
MW2766.29 g/mol
LogP25.41
Rot. Bonds125

About N,N-dimethyldodecan-1-amine oxide;2-[dimethyl(octyl)azaniumyl]acetate;2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate;3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate;2-[dodecyl(dimethyl)azaniumyl]acetate;2-[dodecyl(dimethyl)azaniumyl]ethyl hydrogen phosphate;3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate;3-[2-heptadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]propanoate;2-[hexyl(dimethyl)azaniumyl]acetate

N,N-dimethyldodecan-1-amine oxide;2-[dimethyl(octyl)azaniumyl]acetate;2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate;3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate;2-[dodecyl(dimethyl)azaniumyl]acetate;2-[dodecyl(dimethyl)azaniumyl]ethyl hydrogen phosphate;3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate;3-[2-heptadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]propanoate;2-[hexyl(dimethyl)azaniumyl]acetate (PubChem CID 162222237) has the molecular formula C149H311N12O25PS2 and a molecular weight of 2766.29 g/mol. Its IUPAC name is N,N-dimethyldodecan-1-amine oxide;2-[dimethyl(octyl)azaniumyl]acetate;2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate;3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate;2-[dodecyl(dimethyl)azaniumyl]acetate;2-[dodecyl(dimethyl)azaniumyl]ethyl hydrogen phosphate;3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate;3-[2-heptadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]propanoate;2-[hexyl(dimethyl)azaniumyl]acetate.

Molecular Properties

Compound NameN,N-dimethyldodecan-1-amine oxide;2-[dimethyl(octyl)azaniumyl]acetate;2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate;3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate;2-[dodecyl(dimethyl)azaniumyl]acetate;2-[dodecyl(dimethyl)azaniumyl]ethyl hydrogen phosphate;3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate;3-[2-heptadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]propanoate;2-[hexyl(dimethyl)azaniumyl]acetate
PubChem CID162222237
Molecular FormulaC149H311N12O25PS2
Molecular Weight2766.29 g/mol
Exact Mass2764.26
IUPAC NameN,N-dimethyldodecan-1-amine oxide;2-[dimethyl(octyl)azaniumyl]acetate;2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate;3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate;2-[dodecyl(dimethyl)azaniumyl]acetate;2-[dodecyl(dimethyl)azaniumyl]ethyl hydrogen phosphate;3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate;3-[2-heptadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]propanoate;2-[hexyl(dimethyl)azaniumyl]acetate
SMILESCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-].CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-].CCCCCCCCCCCCCCCCCC1=NCC[N+]1(CCO)CCC(=O)[O-].CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-].CCCCCCCCCCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-].CCCCCCCCCCCC[N+](C)(C)CCOP(=O)([O-])O.CCCCCCCCCCCC[N+](C)(C)[O-].CCCCCCCC[N+](C)(C)CC(=O)[O-].CCCCCC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C25H48N2O3.C20H42N2O4S.C19H38N2O3.C17H37NO4S.C16H36NO4P.C16H33NO2.C14H31NO.C12H25NO2.C10H21NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-26-19-21-27(24,22-23-28)20-18-25(29)30;1-4-5-6-7-8-9-10-11-12-15-20(23)21-16-13-17-22(2,3)18-14-19-27(24,25)26;1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24;1-4-5-6-7-8-9-10-11-12-13-14-18(2,3)15-17(19)16-23(20,21)22;1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16-21-22(18,19)20;1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19;1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16;1-4-5-6-7-8-9-10-13(2,3)11-12(14)15;1-4-5-6-7-8-11(2,3)9-10(12)13/h28H,2-23H2,1H3;4-19H2,1-3H3,(H-,21,23,24,25,26);4-17H2,1-3H3,(H-,20,22,23,24);17,19H,4-16H2,1-3H3;4-16H2,1-3H3,(H-,18,19,20);4-15H2,1-3H3;4-14H2,1-3H3;4-11H2,1-3H3;4-9H2,1-3H3
InChIKeyZUGWDHRCEBQGHT-UHFFFAOYSA-N
XLogP25.41
TPSA518.72 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds125
Heavy Atoms189
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002766.29
LogP ≤ 525.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze N,N-dimethyldodecan-1-amine oxide;2-[dimethyl(octyl)azaniumyl]acetate;2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate;3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate;2-[dodecyl(dimethyl)azaniumyl]acetate;2-[dodecyl(dimethyl)azaniumyl]ethyl hydrogen phosphate;3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate;3-[2-heptadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]propanoate;2-[hexyl(dimethyl)azaniumyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

4-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate
CID 59639243
3-[[5-(dodecylamino)-5-oxopentyl]-dimethylazaniumyl]propane-1-sulfonate
CID 126689664
sodium;3-(dodecanoylamino)propyl-[3-[[3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethylazanium;chloride
CID 25119650
sodium;[3-[[3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethyl-[3-(tetradecanoylamino)propyl]azanium;chloride
CID 25119652
tris(2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium);phosphate
CID 71437403
2-[2-hexadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate
CID 58782961
2-hydroxy-3-[3-[[(E)-22-[2-hydroxybutyl(dimethyl)azaniumyl]-18-oxodocos-9-enoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate
CID 162051324
trisodium;N,N-bis(2-hydroxyethyl)dec-9-enamide;2-[3-(decanoylamino)propyl-dimethylazaniumyl]acetate;bis(3-(decanoylamino)propyl-trimethylazanium);2-[3-(dec-9-enoylamino)propyl-dimethylazaniumyl]acetate;3-[3-(dec-9-enoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate;3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;N,N-dimethyldec-9-enamide;tris(sulfur trioxide)
CID 158060918
3-(12-hydroxyoctadecanoylamino)-N,N-dimethylpropan-1-amine oxide
CID 87400028
3-(heptadecanoylamino)propyl-[3-[3-(heptadecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium dichloride
CID 175685738
(Z)-N-[2-[1-ethyl-2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethyl]octadec-9-enamide;ethyl sulfate
CID 20838817
N-[3-[(1S)-1-benzyl-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propyl]dodecanamide
CID 129452691

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyldodecan-1-amine oxide;2-[dimethyl(octyl)azaniumyl]acetate;2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate;3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate;2-[dodecyl(dimethyl)azaniumyl]acetate;2-[dodecyl(dimethyl)azaniumyl]ethyl hydrogen phosphate;3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate;3-[2-heptadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]propanoate;2-[hexyl(dimethyl)azaniumyl]acetate?
The IUPAC name of N,N-dimethyldodecan-1-amine oxide;2-[dimethyl(octyl)azaniumyl]acetate;2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate;3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate;2-[dodecyl(dimethyl)azaniumyl]acetate;2-[dodecyl(dimethyl)azaniumyl]ethyl hydrogen phosphate;3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate;3-[2-heptadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]propanoate;2-[hexyl(dimethyl)azaniumyl]acetate (CID 162222237) is N,N-dimethyldodecan-1-amine oxide;2-[dimethyl(octyl)azaniumyl]acetate;2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate;3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate;2-[dodecyl(dimethyl)azaniumyl]acetate;2-[dodecyl(dimethyl)azaniumyl]ethyl hydrogen phosphate;3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate;3-[2-heptadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]propanoate;2-[hexyl(dimethyl)azaniumyl]acetate.
What is the SMILES notation for N,N-dimethyldodecan-1-amine oxide;2-[dimethyl(octyl)azaniumyl]acetate;2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate;3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate;2-[dodecyl(dimethyl)azaniumyl]acetate;2-[dodecyl(dimethyl)azaniumyl]ethyl hydrogen phosphate;3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate;3-[2-heptadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]propanoate;2-[hexyl(dimethyl)azaniumyl]acetate?
The canonical SMILES for N,N-dimethyldodecan-1-amine oxide;2-[dimethyl(octyl)azaniumyl]acetate;2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate;3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate;2-[dodecyl(dimethyl)azaniumyl]acetate;2-[dodecyl(dimethyl)azaniumyl]ethyl hydrogen phosphate;3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate;3-[2-heptadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]propanoate;2-[hexyl(dimethyl)azaniumyl]acetate is CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-].CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-].CCCCCCCCCCCCCCCCCC1=NCC[N+]1(CCO)CCC(=O)[O-].CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-].CCCCCCCCCCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-].CCCCCCCCCCCC[N+](C)(C)CCOP(=O)([O-])O.CCCCCCCCCCCC[N+](C)(C)[O-].CCCCCCCC[N+](C)(C)CC(=O)[O-].CCCCCC[N+](C)(C)CC(=O)[O-].
What is the InChIKey of N,N-dimethyldodecan-1-amine oxide;2-[dimethyl(octyl)azaniumyl]acetate;2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate;3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate;2-[dodecyl(dimethyl)azaniumyl]acetate;2-[dodecyl(dimethyl)azaniumyl]ethyl hydrogen phosphate;3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate;3-[2-heptadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]propanoate;2-[hexyl(dimethyl)azaniumyl]acetate?
The InChIKey is ZUGWDHRCEBQGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N2O3.C20H42N2O4S.C19H38N2O3.C17H37NO4S.C16H36NO4P.C16H33NO2.C14H31NO.C12H25NO2.C10H21NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-26-19-21-27(24,22-23-28)20-18-25(29)30;1-4-5-6-7-8-9-10-11-12-15-20(23)21-16-13-17-22(2,3)18-14-19-27(24,25)26;1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24;1-4-5-6-7-8-9-10-11-12-13-14-18(2,3)15-17(19)16-23(20,21)22;1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16-21-22(18,19)20;1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19;1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16;1-4-5-6-7-8-9-10-13(2,3)11-12(14)15;1-4-5-6-7-8-11(2,3)9-10(12)13/h28H,2-23H2,1H3;4-19H2,1-3H3,(H-,21,23,24,25,26);4-17H2,1-3H3,(H-,20,22,23,24);17,19H,4-16H2,1-3H3;4-16H2,1-3H3,(H-,18,19,20);4-15H2,1-3H3;4-14H2,1-3H3;4-11H2,1-3H3;4-9H2,1-3H3.
What are the key properties of N,N-dimethyldodecan-1-amine oxide;2-[dimethyl(octyl)azaniumyl]acetate;2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate;3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate;2-[dodecyl(dimethyl)azaniumyl]acetate;2-[dodecyl(dimethyl)azaniumyl]ethyl hydrogen phosphate;3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate;3-[2-heptadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]propanoate;2-[hexyl(dimethyl)azaniumyl]acetate?
N,N-dimethyldodecan-1-amine oxide;2-[dimethyl(octyl)azaniumyl]acetate;2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate;3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate;2-[dodecyl(dimethyl)azaniumyl]acetate;2-[dodecyl(dimethyl)azaniumyl]ethyl hydrogen phosphate;3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate;3-[2-heptadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]propanoate;2-[hexyl(dimethyl)azaniumyl]acetate has a molecular weight of 2766.29 g/mol, XLogP of 25.41, 125 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyldodecan-1-amine oxide;2-[dimethyl(octyl)azaniumyl]acetate;2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate;3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]propane-1-sulfonate;2-[dodecyl(dimethyl)azaniumyl]acetate;2-[dodecyl(dimethyl)azaniumyl]ethyl hydrogen phosphate;3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate;3-[2-heptadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]propanoate;2-[hexyl(dimethyl)azaniumyl]acetate is sourced from PubChem (CID 162222237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).