tris(N,N-dimethyldodecan-1-amine);tris(tetrabutylazanium)

C90H201N6+3 — CID 173315886

IUPACtris(N,N-dimethyldodecan-1-amine);tris(tetrabutylazanium)
SMILESCCCCCCCCCCCCN(C)C.CCCCCCCCCCCCN(C)C.CCCCCCCCCCCCN(C)C.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/3C16H36N.3C14H31N/c3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3*1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h3*5-16H2,1-4H3;3*4-14H2,1-3H3/q3*+1;;;
InChIKeyWVYAQKMWPRVGKH-UHFFFAOYSA-N
MW1367.64 g/mol
LogP28.42
Rot. Bonds69

About tris(N,N-dimethyldodecan-1-amine);tris(tetrabutylazanium)

tris(N,N-dimethyldodecan-1-amine);tris(tetrabutylazanium) (PubChem CID 173315886) has the molecular formula C90H201N6+3 and a molecular weight of 1367.64 g/mol. Its IUPAC name is tris(N,N-dimethyldodecan-1-amine);tris(tetrabutylazanium).

Molecular Properties

Compound Nametris(N,N-dimethyldodecan-1-amine);tris(tetrabutylazanium)
PubChem CID173315886
Molecular FormulaC90H201N6+3
Molecular Weight1367.64 g/mol
Exact Mass1366.59
IUPAC Nametris(N,N-dimethyldodecan-1-amine);tris(tetrabutylazanium)
SMILESCCCCCCCCCCCCN(C)C.CCCCCCCCCCCCN(C)C.CCCCCCCCCCCCN(C)C.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/3C16H36N.3C14H31N/c3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3*1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h3*5-16H2,1-4H3;3*4-14H2,1-3H3/q3*+1;;;
InChIKeyWVYAQKMWPRVGKH-UHFFFAOYSA-N
XLogP28.42
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds69
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001367.64
LogP ≤ 528.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

N,N-dimethyloctan-1-amine
CID 161279104
N,N-dimethylnonadecan-1-amine
CID 546994
N,N-dimethyldecan-1-amine;ruthenium
CID 158300226
bis(N,N-dimethyloctan-1-amine);dodecane;dihydrobromide
CID 175534819
N,N-dimethylpentacosan-1-amine;hydrobromide
CID 174802696
N,N-dimethylhexadecan-1-amine;hydrobromide
CID 71365203
borane;N,N-dimethylhexan-1-amine
CID 134905026
N,N-dimethyltetracosan-1-amine;hydrochloride
CID 173002341
azane;N,N-dimethyltetradecan-1-amine
CID 175798772
N,N-dimethyldodecan-1-amine;phosphane
CID 157284001
N,N-dimethyloctan-1-amine;trihydrochloride
CID 172784847
6-(dimethylamino)hexyl-dodecyl-dimethylazanium
CID 86012356

Frequently Asked Questions

What is the IUPAC name of tris(N,N-dimethyldodecan-1-amine);tris(tetrabutylazanium)?
The IUPAC name of tris(N,N-dimethyldodecan-1-amine);tris(tetrabutylazanium) (CID 173315886) is tris(N,N-dimethyldodecan-1-amine);tris(tetrabutylazanium).
What is the SMILES notation for tris(N,N-dimethyldodecan-1-amine);tris(tetrabutylazanium)?
The canonical SMILES for tris(N,N-dimethyldodecan-1-amine);tris(tetrabutylazanium) is CCCCCCCCCCCCN(C)C.CCCCCCCCCCCCN(C)C.CCCCCCCCCCCCN(C)C.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of tris(N,N-dimethyldodecan-1-amine);tris(tetrabutylazanium)?
The InChIKey is WVYAQKMWPRVGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H36N.3C14H31N/c3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3*1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h3*5-16H2,1-4H3;3*4-14H2,1-3H3/q3*+1;;;.
What are the key properties of tris(N,N-dimethyldodecan-1-amine);tris(tetrabutylazanium)?
tris(N,N-dimethyldodecan-1-amine);tris(tetrabutylazanium) has a molecular weight of 1367.64 g/mol, XLogP of 28.42, 69 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N,N-dimethyldodecan-1-amine);tris(tetrabutylazanium) is sourced from PubChem (CID 173315886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).