bis[10-(dimethylamino)decyl]-dimethylazanium;ethane

C30H70N3+ — CID 163265198

IUPACbis[10-(dimethylamino)decyl]-dimethylazanium;ethane
SMILESCC.CC.CN(C)CCCCCCCCCC[N+](C)(C)CCCCCCCCCCN(C)C
InChIInChI=1S/C26H58N3.2C2H6/c1-27(2)23-19-15-11-7-9-13-17-21-25-29(5,6)26-22-18-14-10-8-12-16-20-24-28(3)4;2*1-2/h7-26H2,1-6H3;2*1-2H3/q+1;;
InChIKeyQDVDMRKSVMLHHQ-UHFFFAOYSA-N
MW472.91 g/mol
LogP8.48
Rot. Bonds22

About bis[10-(dimethylamino)decyl]-dimethylazanium;ethane

bis[10-(dimethylamino)decyl]-dimethylazanium;ethane (PubChem CID 163265198) has the molecular formula C30H70N3+ and a molecular weight of 472.91 g/mol. Its IUPAC name is bis[10-(dimethylamino)decyl]-dimethylazanium;ethane.

Molecular Properties

Compound Namebis[10-(dimethylamino)decyl]-dimethylazanium;ethane
PubChem CID163265198
Molecular FormulaC30H70N3+
Molecular Weight472.91 g/mol
Exact Mass472.56
IUPAC Namebis[10-(dimethylamino)decyl]-dimethylazanium;ethane
SMILESCC.CC.CN(C)CCCCCCCCCC[N+](C)(C)CCCCCCCCCCN(C)C
InChIInChI=1S/C26H58N3.2C2H6/c1-27(2)23-19-15-11-7-9-13-17-21-25-29(5,6)26-22-18-14-10-8-12-16-20-24-28(3)4;2*1-2/h7-26H2,1-6H3;2*1-2H3/q+1;;
InChIKeyQDVDMRKSVMLHHQ-UHFFFAOYSA-N
XLogP8.48
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.91
LogP ≤ 58.48
H-Bond Donors ≤ 50
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

6-(dimethylamino)hexyl-dodecyl-dimethylazanium
CID 86012356
2-(dimethylamino)ethyl-icosyl-dimethylazanium
CID 72947262
2-(dimethylamino)ethyl-dimethyl-octylazanium
CID 14625803
N,N,N',N'-tetramethylpentane-1,5-diamine;dihydrobromide
CID 173097999
N,N-dimethyloctan-1-amine;2-(2-hydroxyethoxy)ethyl-dimethyl-octylazanium;chloride
CID 87730340
6-(diethylamino)hexyl-ethyl-dimethylazanium
CID 123147852
N,N,N',N'-tetramethylbutane-1,4-diamine;dihydrochloride
CID 20545505
6-azaniumylhexyl(trimethyl)azanium;6-(dimethylamino)hexyl-trimethylazanium;bromide;diiodide
CID 157200048
N,N-dimethylheptadecan-1-amine;heptadecyl-hydroxy-dimethylazanium;hydrogen peroxide
CID 160682136
borane;N,N-dimethylhexan-1-amine
CID 134905026
ethyl-[6-[2-[6-[2-[6-[2-[6-[2-[6-[ethyl(dimethyl)azaniumyl]hexyl-dimethylazaniumyl]ethyl-dimethylazaniumyl]hexyl-dimethylazaniumyl]ethyl-dimethylazaniumyl]hexyl-dimethylazaniumyl]ethyl-dimethylazaniumyl]hexyl-dimethylazaniumyl]ethyl-dimethylazaniumyl]hexyl]-dimethylazanium
CID 101017980
2-[2-[dimethyl(tridecyl)azaniumyl]ethyl-methylamino]ethyl-dimethyl-tridecylazanium
CID 175684926

Frequently Asked Questions

What is the IUPAC name of bis[10-(dimethylamino)decyl]-dimethylazanium;ethane?
The IUPAC name of bis[10-(dimethylamino)decyl]-dimethylazanium;ethane (CID 163265198) is bis[10-(dimethylamino)decyl]-dimethylazanium;ethane.
What is the SMILES notation for bis[10-(dimethylamino)decyl]-dimethylazanium;ethane?
The canonical SMILES for bis[10-(dimethylamino)decyl]-dimethylazanium;ethane is CC.CC.CN(C)CCCCCCCCCC[N+](C)(C)CCCCCCCCCCN(C)C.
What is the InChIKey of bis[10-(dimethylamino)decyl]-dimethylazanium;ethane?
The InChIKey is QDVDMRKSVMLHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H58N3.2C2H6/c1-27(2)23-19-15-11-7-9-13-17-21-25-29(5,6)26-22-18-14-10-8-12-16-20-24-28(3)4;2*1-2/h7-26H2,1-6H3;2*1-2H3/q+1;;.
What are the key properties of bis[10-(dimethylamino)decyl]-dimethylazanium;ethane?
bis[10-(dimethylamino)decyl]-dimethylazanium;ethane has a molecular weight of 472.91 g/mol, XLogP of 8.48, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[10-(dimethylamino)decyl]-dimethylazanium;ethane is sourced from PubChem (CID 163265198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).