N'-[1-[2-[2-(dimethylamino)ethyl-methylamino]nonoxy]nonan-2-yl]-N,N,N'-trimethylethane-1,2-diamine

C28H62N4O — CID 139919614

IUPACN'-[1-[2-[2-(dimethylamino)ethyl-methylamino]nonoxy]nonan-2-yl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCCCCCCCC(COCC(CCCCCCC)N(C)CCN(C)C)N(C)CCN(C)C
InChIInChI=1S/C28H62N4O/c1-9-11-13-15-17-19-27(31(7)23-21-29(3)4)25-33-26-28(20-18-16-14-12-10-2)32(8)24-22-30(5)6/h27-28H,9-26H2,1-8H3
InChIKeyJWPGBETYOHLDAM-UHFFFAOYSA-N
MW470.83 g/mol
LogP5.45
Rot. Bonds24

About N'-[1-[2-[2-(dimethylamino)ethyl-methylamino]nonoxy]nonan-2-yl]-N,N,N'-trimethylethane-1,2-diamine

N'-[1-[2-[2-(dimethylamino)ethyl-methylamino]nonoxy]nonan-2-yl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 139919614) has the molecular formula C28H62N4O and a molecular weight of 470.83 g/mol. Its IUPAC name is N'-[1-[2-[2-(dimethylamino)ethyl-methylamino]nonoxy]nonan-2-yl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[1-[2-[2-(dimethylamino)ethyl-methylamino]nonoxy]nonan-2-yl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID139919614
Molecular FormulaC28H62N4O
Molecular Weight470.83 g/mol
Exact Mass470.49
IUPAC NameN'-[1-[2-[2-(dimethylamino)ethyl-methylamino]nonoxy]nonan-2-yl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCCCCCCCC(COCC(CCCCCCC)N(C)CCN(C)C)N(C)CCN(C)C
InChIInChI=1S/C28H62N4O/c1-9-11-13-15-17-19-27(31(7)23-21-29(3)4)25-33-26-28(20-18-16-14-12-10-2)32(8)24-22-30(5)6/h27-28H,9-26H2,1-8H3
InChIKeyJWPGBETYOHLDAM-UHFFFAOYSA-N
XLogP5.45
TPSA22.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.83
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N'-[1-[2-[2-(dimethylamino)ethyl-methylamino]nonoxy]nonan-2-yl]-N,N,N'-trimethylethane-1,2-diamine with MolForge

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Related Compounds

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CID 19909391
N,N-dimethylpentadecan-8-amine;hydrobromide
CID 173437553
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CID 173410689
N-butyl-N-methylnonan-5-amine
CID 175231488

Frequently Asked Questions

What is the IUPAC name of N'-[1-[2-[2-(dimethylamino)ethyl-methylamino]nonoxy]nonan-2-yl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-[1-[2-[2-(dimethylamino)ethyl-methylamino]nonoxy]nonan-2-yl]-N,N,N'-trimethylethane-1,2-diamine (CID 139919614) is N'-[1-[2-[2-(dimethylamino)ethyl-methylamino]nonoxy]nonan-2-yl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-[1-[2-[2-(dimethylamino)ethyl-methylamino]nonoxy]nonan-2-yl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-[1-[2-[2-(dimethylamino)ethyl-methylamino]nonoxy]nonan-2-yl]-N,N,N'-trimethylethane-1,2-diamine is CCCCCCCC(COCC(CCCCCCC)N(C)CCN(C)C)N(C)CCN(C)C.
What is the InChIKey of N'-[1-[2-[2-(dimethylamino)ethyl-methylamino]nonoxy]nonan-2-yl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is JWPGBETYOHLDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H62N4O/c1-9-11-13-15-17-19-27(31(7)23-21-29(3)4)25-33-26-28(20-18-16-14-12-10-2)32(8)24-22-30(5)6/h27-28H,9-26H2,1-8H3.
What are the key properties of N'-[1-[2-[2-(dimethylamino)ethyl-methylamino]nonoxy]nonan-2-yl]-N,N,N'-trimethylethane-1,2-diamine?
N'-[1-[2-[2-(dimethylamino)ethyl-methylamino]nonoxy]nonan-2-yl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 470.83 g/mol, XLogP of 5.45, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[2-[2-(dimethylamino)ethyl-methylamino]nonoxy]nonan-2-yl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 139919614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).