3-[1-[1-[2-[2-[2-(2-aminopropoxy)propoxy]propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-2-yloxy]-2-methylpropan-1-amine

C28H60N2O6 — CID 130466405

IUPAC3-[1-[1-[2-[2-[2-(2-aminopropoxy)propoxy]propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-2-yloxy]-2-methylpropan-1-amine
SMILESCCCCC(CC)(COCC(C)OCC(C)OCC(C)N)COCC(C)OCC(C)OCC(C)CN
InChIInChI=1S/C28H60N2O6/c1-9-11-12-28(10-2,21-32-17-25(6)36-19-27(8)34-15-23(4)30)20-31-16-24(5)35-18-26(7)33-14-22(3)13-29/h22-27H,9-21,29-30H2,1-8H3
InChIKeyNAKSNQKWGJSIBB-UHFFFAOYSA-N
MW520.80 g/mol
LogP4.17
Rot. Bonds25

About 3-[1-[1-[2-[2-[2-(2-aminopropoxy)propoxy]propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-2-yloxy]-2-methylpropan-1-amine

3-[1-[1-[2-[2-[2-(2-aminopropoxy)propoxy]propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-2-yloxy]-2-methylpropan-1-amine (PubChem CID 130466405) has the molecular formula C28H60N2O6 and a molecular weight of 520.80 g/mol. Its IUPAC name is 3-[1-[1-[2-[2-[2-(2-aminopropoxy)propoxy]propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-2-yloxy]-2-methylpropan-1-amine.

Molecular Properties

Compound Name3-[1-[1-[2-[2-[2-(2-aminopropoxy)propoxy]propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-2-yloxy]-2-methylpropan-1-amine
PubChem CID130466405
Molecular FormulaC28H60N2O6
Molecular Weight520.80 g/mol
Exact Mass520.45
IUPAC Name3-[1-[1-[2-[2-[2-(2-aminopropoxy)propoxy]propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-2-yloxy]-2-methylpropan-1-amine
SMILESCCCCC(CC)(COCC(C)OCC(C)OCC(C)N)COCC(C)OCC(C)OCC(C)CN
InChIInChI=1S/C28H60N2O6/c1-9-11-12-28(10-2,21-32-17-25(6)36-19-27(8)34-15-23(4)30)20-31-16-24(5)35-18-26(7)33-14-22(3)13-29/h22-27H,9-21,29-30H2,1-8H3
InChIKeyNAKSNQKWGJSIBB-UHFFFAOYSA-N
XLogP4.17
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.80
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[2-[2-[2-(2-aminopropoxy)propoxy]propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-2-yloxy]-2-methylpropan-1-amine?
The IUPAC name of 3-[1-[1-[2-[2-[2-(2-aminopropoxy)propoxy]propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-2-yloxy]-2-methylpropan-1-amine (CID 130466405) is 3-[1-[1-[2-[2-[2-(2-aminopropoxy)propoxy]propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-2-yloxy]-2-methylpropan-1-amine.
What is the SMILES notation for 3-[1-[1-[2-[2-[2-(2-aminopropoxy)propoxy]propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-2-yloxy]-2-methylpropan-1-amine?
The canonical SMILES for 3-[1-[1-[2-[2-[2-(2-aminopropoxy)propoxy]propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-2-yloxy]-2-methylpropan-1-amine is CCCCC(CC)(COCC(C)OCC(C)OCC(C)N)COCC(C)OCC(C)OCC(C)CN.
What is the InChIKey of 3-[1-[1-[2-[2-[2-(2-aminopropoxy)propoxy]propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-2-yloxy]-2-methylpropan-1-amine?
The InChIKey is NAKSNQKWGJSIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H60N2O6/c1-9-11-12-28(10-2,21-32-17-25(6)36-19-27(8)34-15-23(4)30)20-31-16-24(5)35-18-26(7)33-14-22(3)13-29/h22-27H,9-21,29-30H2,1-8H3.
What are the key properties of 3-[1-[1-[2-[2-[2-(2-aminopropoxy)propoxy]propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-2-yloxy]-2-methylpropan-1-amine?
3-[1-[1-[2-[2-[2-(2-aminopropoxy)propoxy]propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-2-yloxy]-2-methylpropan-1-amine has a molecular weight of 520.80 g/mol, XLogP of 4.17, 25 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-[2-[2-[2-(2-aminopropoxy)propoxy]propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-2-yloxy]-2-methylpropan-1-amine is sourced from PubChem (CID 130466405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).