bis[2-(dodecanoylamino)ethyl]-dimethylazanium chloride

C30H62ClN3O2 — CID 87131100

IUPACbis[2-(dodecanoylamino)ethyl]-dimethylazanium chloride
SMILESCCCCCCCCCCCC(=O)NCC[N+](C)(C)CCNC(=O)CCCCCCCCCCC.[Cl-]
InChIInChI=1S/C30H61N3O2.ClH/c1-5-7-9-11-13-15-17-19-21-23-29(34)31-25-27-33(3,4)28-26-32-30(35)24-22-20-18-16-14-12-10-8-6-2;/h5-28H2,1-4H3,(H-,31,32,34,35);1H
InChIKeyULRKWTLKBJBWNJ-UHFFFAOYSA-N
MW532.30 g/mol
LogP4.14
Rot. Bonds26

About bis[2-(dodecanoylamino)ethyl]-dimethylazanium chloride

bis[2-(dodecanoylamino)ethyl]-dimethylazanium chloride (PubChem CID 87131100) has the molecular formula C30H62ClN3O2 and a molecular weight of 532.30 g/mol. Its IUPAC name is bis[2-(dodecanoylamino)ethyl]-dimethylazanium chloride.

Molecular Properties

Compound Namebis[2-(dodecanoylamino)ethyl]-dimethylazanium chloride
PubChem CID87131100
Molecular FormulaC30H62ClN3O2
Molecular Weight532.30 g/mol
Exact Mass531.45
IUPAC Namebis[2-(dodecanoylamino)ethyl]-dimethylazanium chloride
SMILESCCCCCCCCCCCC(=O)NCC[N+](C)(C)CCNC(=O)CCCCCCCCCCC.[Cl-]
InChIInChI=1S/C30H61N3O2.ClH/c1-5-7-9-11-13-15-17-19-21-23-29(34)31-25-27-33(3,4)28-26-32-30(35)24-22-20-18-16-14-12-10-8-6-2;/h5-28H2,1-4H3,(H-,31,32,34,35);1H
InChIKeyULRKWTLKBJBWNJ-UHFFFAOYSA-N
XLogP4.14
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.30
LogP ≤ 54.14
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'}

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Related Compounds

dimethyl-bis[2-(tetradecanoylamino)ethyl]azanium
CID 166487544
2-[2-(decanoylamino)ethyl-dimethylazaniumyl]ethanolate
CID 10469263
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
2-(heptanoylamino)ethyl-trimethylazanium
CID 101274918
hexyl-dimethyl-[2-(undec-10-enoylamino)ethyl]azanium
CID 3344491
diethyl-methyl-[2-(octadecanoylamino)ethyl]azanium
CID 10530088
trimethyl-[3-(octadecanoylamino)propyl]azanium chloride
CID 3015139
dimethyl-octyl-[2-(undec-10-enoylamino)ethyl]azanium bromide
CID 15007478
bis[2-(hexadecanoylamino)ethyl]-(2-hydroxyethyl)-methylazanium chloride
CID 166487548
N-[2-(heptadecanoylamino)ethyl]heptadecanamide
CID 22065407
2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide
CID 141035948

Frequently Asked Questions

What is the IUPAC name of bis[2-(dodecanoylamino)ethyl]-dimethylazanium chloride?
The IUPAC name of bis[2-(dodecanoylamino)ethyl]-dimethylazanium chloride (CID 87131100) is bis[2-(dodecanoylamino)ethyl]-dimethylazanium chloride.
What is the SMILES notation for bis[2-(dodecanoylamino)ethyl]-dimethylazanium chloride?
The canonical SMILES for bis[2-(dodecanoylamino)ethyl]-dimethylazanium chloride is CCCCCCCCCCCC(=O)NCC[N+](C)(C)CCNC(=O)CCCCCCCCCCC.[Cl-].
What is the InChIKey of bis[2-(dodecanoylamino)ethyl]-dimethylazanium chloride?
The InChIKey is ULRKWTLKBJBWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H61N3O2.ClH/c1-5-7-9-11-13-15-17-19-21-23-29(34)31-25-27-33(3,4)28-26-32-30(35)24-22-20-18-16-14-12-10-8-6-2;/h5-28H2,1-4H3,(H-,31,32,34,35);1H.
What are the key properties of bis[2-(dodecanoylamino)ethyl]-dimethylazanium chloride?
bis[2-(dodecanoylamino)ethyl]-dimethylazanium chloride has a molecular weight of 532.30 g/mol, XLogP of 4.14, 26 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(dodecanoylamino)ethyl]-dimethylazanium chloride is sourced from PubChem (CID 87131100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).