bis[1-(dodecanoylamino)ethyl]-dimethylazanium chloride

C30H62ClN3O2 — CID 23119748

IUPACbis[1-(dodecanoylamino)ethyl]-dimethylazanium chloride
SMILESCCCCCCCCCCCC(=O)NC(C)[N+](C)(C)C(C)NC(=O)CCCCCCCCCCC.[Cl-]
InChIInChI=1S/C30H61N3O2.ClH/c1-7-9-11-13-15-17-19-21-23-25-29(34)31-27(3)33(5,6)28(4)32-30(35)26-24-22-20-18-16-14-12-10-8-2;/h27-28H,7-26H2,1-6H3,(H-,31,32,34,35);1H
InChIKeyRCFUTSDFBSAQCA-UHFFFAOYSA-N
MW532.30 g/mol
LogP4.83
Rot. Bonds24

About bis[1-(dodecanoylamino)ethyl]-dimethylazanium chloride

bis[1-(dodecanoylamino)ethyl]-dimethylazanium chloride (PubChem CID 23119748) has the molecular formula C30H62ClN3O2 and a molecular weight of 532.30 g/mol. Its IUPAC name is bis[1-(dodecanoylamino)ethyl]-dimethylazanium chloride.

Molecular Properties

Compound Namebis[1-(dodecanoylamino)ethyl]-dimethylazanium chloride
PubChem CID23119748
Molecular FormulaC30H62ClN3O2
Molecular Weight532.30 g/mol
Exact Mass531.45
IUPAC Namebis[1-(dodecanoylamino)ethyl]-dimethylazanium chloride
SMILESCCCCCCCCCCCC(=O)NC(C)[N+](C)(C)C(C)NC(=O)CCCCCCCCCCC.[Cl-]
InChIInChI=1S/C30H61N3O2.ClH/c1-7-9-11-13-15-17-19-21-23-25-29(34)31-27(3)33(5,6)28(4)32-30(35)26-24-22-20-18-16-14-12-10-8-2;/h27-28H,7-26H2,1-6H3,(H-,31,32,34,35);1H
InChIKeyRCFUTSDFBSAQCA-UHFFFAOYSA-N
XLogP4.83
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.30
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(dodecanoylamino)propyl-(1-hydroxyethyl)-dimethylazanium
CID 87078241
trimethyl-[1-(octadecanoylamino)propyl]azanium chloride
CID 3015842
N-pentan-2-ylundecanamide
CID 173258559
N-butan-2-ylhexacosanamide
CID 163047877
N-octadecan-2-ylhexadecanamide
CID 87600664
N-butan-2-ylnonanamide
CID 4188803
N-heptan-2-yldodecanamide
CID 3484810
N-pentan-3-yldocosanamide
CID 123339332
(2S)-2-(heptanoylamino)propanoic acid
CID 59127847
N-[(2S)-3-oxododecan-2-yl]nonanamide
CID 160686948
N-(1-hydroxypropan-2-yl)heptanamide
CID 43418581
sodium 1-(octadecanoylamino)ethanesulfonic acid
CID 20529853

Frequently Asked Questions

What is the IUPAC name of bis[1-(dodecanoylamino)ethyl]-dimethylazanium chloride?
The IUPAC name of bis[1-(dodecanoylamino)ethyl]-dimethylazanium chloride (CID 23119748) is bis[1-(dodecanoylamino)ethyl]-dimethylazanium chloride.
What is the SMILES notation for bis[1-(dodecanoylamino)ethyl]-dimethylazanium chloride?
The canonical SMILES for bis[1-(dodecanoylamino)ethyl]-dimethylazanium chloride is CCCCCCCCCCCC(=O)NC(C)[N+](C)(C)C(C)NC(=O)CCCCCCCCCCC.[Cl-].
What is the InChIKey of bis[1-(dodecanoylamino)ethyl]-dimethylazanium chloride?
The InChIKey is RCFUTSDFBSAQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H61N3O2.ClH/c1-7-9-11-13-15-17-19-21-23-25-29(34)31-27(3)33(5,6)28(4)32-30(35)26-24-22-20-18-16-14-12-10-8-2;/h27-28H,7-26H2,1-6H3,(H-,31,32,34,35);1H.
What are the key properties of bis[1-(dodecanoylamino)ethyl]-dimethylazanium chloride?
bis[1-(dodecanoylamino)ethyl]-dimethylazanium chloride has a molecular weight of 532.30 g/mol, XLogP of 4.83, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(dodecanoylamino)ethyl]-dimethylazanium chloride is sourced from PubChem (CID 23119748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).