2-[2-(dimethylamino)ethylamino]ethyl-[2-[2-hydroxypentyl(methyl)amino]ethyl]-dimethylazanium

C16H39N4O+ — CID 90956808

IUPAC2-[2-(dimethylamino)ethylamino]ethyl-[2-[2-hydroxypentyl(methyl)amino]ethyl]-dimethylazanium
SMILESCCCC(O)CN(C)CC[N+](C)(C)CCNCCN(C)C
InChIInChI=1S/C16H39N4O/c1-7-8-16(21)15-19(4)12-14-20(5,6)13-10-17-9-11-18(2)3/h16-17,21H,7-15H2,1-6H3/q+1
InChIKeyGTBQSYRFEHTPHA-UHFFFAOYSA-N
MW303.52 g/mol
LogP0.31
Rot. Bonds13

About 2-[2-(dimethylamino)ethylamino]ethyl-[2-[2-hydroxypentyl(methyl)amino]ethyl]-dimethylazanium

2-[2-(dimethylamino)ethylamino]ethyl-[2-[2-hydroxypentyl(methyl)amino]ethyl]-dimethylazanium (PubChem CID 90956808) has the molecular formula C16H39N4O+ and a molecular weight of 303.52 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethylamino]ethyl-[2-[2-hydroxypentyl(methyl)amino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethylamino]ethyl-[2-[2-hydroxypentyl(methyl)amino]ethyl]-dimethylazanium
PubChem CID90956808
Molecular FormulaC16H39N4O+
Molecular Weight303.52 g/mol
Exact Mass303.31
IUPAC Name2-[2-(dimethylamino)ethylamino]ethyl-[2-[2-hydroxypentyl(methyl)amino]ethyl]-dimethylazanium
SMILESCCCC(O)CN(C)CC[N+](C)(C)CCNCCN(C)C
InChIInChI=1S/C16H39N4O/c1-7-8-16(21)15-19(4)12-14-20(5,6)13-10-17-9-11-18(2)3/h16-17,21H,7-15H2,1-6H3/q+1
InChIKeyGTBQSYRFEHTPHA-UHFFFAOYSA-N
XLogP0.31
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.52
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[2-[2-[2-hydroxybutyl(methyl)amino]ethyl-methylamino]ethyl-methylamino]ethyl-dimethyl-[2-(methylamino)ethyl]azanium
CID 87595944
1-[methyl(propyl)amino]pentan-2-ol
CID 62042570
2-(2-aminoethylamino)ethyl-[2-[2-(dimethylamino)ethylamino]ethyl]-dimethylazanium
CID 18322616
1-[2-ethoxyethyl(methyl)amino]pentan-2-ol
CID 81061715
1-(3-hydroxyhexylamino)hexan-3-ol
CID 19936302
N',N'-dimethyl-N-propylethane-1,2-diamine;ethane
CID 134080811
N-butyl-N',N'-dimethylethane-1,2-diamine
CID 16781457
1-[butyl(methyl)amino]-3-(propylamino)propan-2-ol
CID 43165832
1-[6-[2-hydroxynonyl(methyl)amino]hexyl-methylamino]nonan-2-ol
CID 21332463
N',N'-dimethyl-N-[2-(2-methylpentoxy)ethyl]ethane-1,2-diamine
CID 103285767
1-[2-(dimethylamino)ethyl-methylamino]-3-ethoxypropan-2-ol
CID 63932351
1-(2-methoxyethylamino)-3-[methyl(propyl)amino]propan-2-ol
CID 115474889

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethylamino]ethyl-[2-[2-hydroxypentyl(methyl)amino]ethyl]-dimethylazanium?
The IUPAC name of 2-[2-(dimethylamino)ethylamino]ethyl-[2-[2-hydroxypentyl(methyl)amino]ethyl]-dimethylazanium (CID 90956808) is 2-[2-(dimethylamino)ethylamino]ethyl-[2-[2-hydroxypentyl(methyl)amino]ethyl]-dimethylazanium.
What is the SMILES notation for 2-[2-(dimethylamino)ethylamino]ethyl-[2-[2-hydroxypentyl(methyl)amino]ethyl]-dimethylazanium?
The canonical SMILES for 2-[2-(dimethylamino)ethylamino]ethyl-[2-[2-hydroxypentyl(methyl)amino]ethyl]-dimethylazanium is CCCC(O)CN(C)CC[N+](C)(C)CCNCCN(C)C.
What is the InChIKey of 2-[2-(dimethylamino)ethylamino]ethyl-[2-[2-hydroxypentyl(methyl)amino]ethyl]-dimethylazanium?
The InChIKey is GTBQSYRFEHTPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H39N4O/c1-7-8-16(21)15-19(4)12-14-20(5,6)13-10-17-9-11-18(2)3/h16-17,21H,7-15H2,1-6H3/q+1.
What are the key properties of 2-[2-(dimethylamino)ethylamino]ethyl-[2-[2-hydroxypentyl(methyl)amino]ethyl]-dimethylazanium?
2-[2-(dimethylamino)ethylamino]ethyl-[2-[2-hydroxypentyl(methyl)amino]ethyl]-dimethylazanium has a molecular weight of 303.52 g/mol, XLogP of 0.31, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethylamino]ethyl-[2-[2-hydroxypentyl(methyl)amino]ethyl]-dimethylazanium is sourced from PubChem (CID 90956808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).