tris(3-(dodecanoylamino)propyl-(2-hydroxyethyl)-dimethylazanium);nitrate;sulfate

C57H123N7O13S — CID 139888846

IUPACtris(3-(dodecanoylamino)propyl-(2-hydroxyethyl)-dimethylazanium);nitrate;sulfate
SMILESCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCO.CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCO.CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCO.O=S(=O)([O-])[O-].O=[N+]([O-])[O-]
InChIInChI=1S/3C19H40N2O2.NO3.H2O4S/c3*1-4-5-6-7-8-9-10-11-12-14-19(23)20-15-13-16-21(2,3)17-18-22;2-1(3)4;1-5(2,3)4/h3*22H,4-18H2,1-3H3;;(H2,1,2,3,4)/q;;;-1;/p+1
InChIKeyOEQMJWQTZOIQRH-UHFFFAOYSA-O
MW1146.71 g/mol
LogP8.87
Rot. Bonds48

About tris(3-(dodecanoylamino)propyl-(2-hydroxyethyl)-dimethylazanium);nitrate;sulfate

tris(3-(dodecanoylamino)propyl-(2-hydroxyethyl)-dimethylazanium);nitrate;sulfate (PubChem CID 139888846) has the molecular formula C57H123N7O13S and a molecular weight of 1146.71 g/mol. Its IUPAC name is tris(3-(dodecanoylamino)propyl-(2-hydroxyethyl)-dimethylazanium);nitrate;sulfate.

Molecular Properties

Compound Nametris(3-(dodecanoylamino)propyl-(2-hydroxyethyl)-dimethylazanium);nitrate;sulfate
PubChem CID139888846
Molecular FormulaC57H123N7O13S
Molecular Weight1146.71 g/mol
Exact Mass1145.89
IUPAC Nametris(3-(dodecanoylamino)propyl-(2-hydroxyethyl)-dimethylazanium);nitrate;sulfate
SMILESCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCO.CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCO.CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCO.O=S(=O)([O-])[O-].O=[N+]([O-])[O-]
InChIInChI=1S/3C19H40N2O2.NO3.H2O4S/c3*1-4-5-6-7-8-9-10-11-12-14-19(23)20-15-13-16-21(2,3)17-18-22;2-1(3)4;1-5(2,3)4/h3*22H,4-18H2,1-3H3;;(H2,1,2,3,4)/q;;;-1;/p+1
InChIKeyOEQMJWQTZOIQRH-UHFFFAOYSA-O
XLogP8.87
TPSA294.45 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds48
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001146.71
LogP ≤ 58.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide
CID 141035948
tris(2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium);phosphate
CID 71437403
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
3-(docos-13-enoylamino)propyl-(2-hydroxyethyl)-dimethylazanium chloride
CID 172878498
2-hydroxyethyl-dimethyl-[3-(octadec-9-enoylamino)propyl]azanium chloride
CID 173166398
4-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate
CID 59639243
sodium;hydride;2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium;phosphoric acid
CID 174778994
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
3-[[5-(dodecylamino)-5-oxopentyl]-dimethylazaniumyl]propane-1-sulfonate
CID 126689664
dimethyl-[3-(pentadecanoylamino)propyl]-(3-sulfopropyl)azanium
CID 101277874
[6-(butylamino)-6-oxohexyl]-(3-hydroxypropyl)-dimethylazanium
CID 176700220
dimethyl-bis[2-(tetradecanoylamino)ethyl]azanium
CID 166487544

Frequently Asked Questions

What is the IUPAC name of tris(3-(dodecanoylamino)propyl-(2-hydroxyethyl)-dimethylazanium);nitrate;sulfate?
The IUPAC name of tris(3-(dodecanoylamino)propyl-(2-hydroxyethyl)-dimethylazanium);nitrate;sulfate (CID 139888846) is tris(3-(dodecanoylamino)propyl-(2-hydroxyethyl)-dimethylazanium);nitrate;sulfate.
What is the SMILES notation for tris(3-(dodecanoylamino)propyl-(2-hydroxyethyl)-dimethylazanium);nitrate;sulfate?
The canonical SMILES for tris(3-(dodecanoylamino)propyl-(2-hydroxyethyl)-dimethylazanium);nitrate;sulfate is CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCO.CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCO.CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCO.O=S(=O)([O-])[O-].O=[N+]([O-])[O-].
What is the InChIKey of tris(3-(dodecanoylamino)propyl-(2-hydroxyethyl)-dimethylazanium);nitrate;sulfate?
The InChIKey is OEQMJWQTZOIQRH-UHFFFAOYSA-O. The full InChI is InChI=1S/3C19H40N2O2.NO3.H2O4S/c3*1-4-5-6-7-8-9-10-11-12-14-19(23)20-15-13-16-21(2,3)17-18-22;2-1(3)4;1-5(2,3)4/h3*22H,4-18H2,1-3H3;;(H2,1,2,3,4)/q;;;-1;/p+1.
What are the key properties of tris(3-(dodecanoylamino)propyl-(2-hydroxyethyl)-dimethylazanium);nitrate;sulfate?
tris(3-(dodecanoylamino)propyl-(2-hydroxyethyl)-dimethylazanium);nitrate;sulfate has a molecular weight of 1146.71 g/mol, XLogP of 8.87, 48 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-(dodecanoylamino)propyl-(2-hydroxyethyl)-dimethylazanium);nitrate;sulfate is sourced from PubChem (CID 139888846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).