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

C27H58N2O6 — CID 130466406

IUPAC3-[1-[1-[2-[2-[2-(3-aminopropoxy)propoxy]propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-2-yloxy]propan-1-amine
SMILESCCCCC(CC)(COCC(C)OCC(C)OCCCN)COCC(C)OCC(C)OCCCN
InChIInChI=1S/C27H58N2O6/c1-7-9-12-27(8-2,21-30-17-23(3)34-19-25(5)32-15-10-13-28)22-31-18-24(4)35-20-26(6)33-16-11-14-29/h23-26H,7-22,28-29H2,1-6H3
InChIKeyCTHLQSMGJPUCOP-UHFFFAOYSA-N
MW506.77 g/mol
LogP3.92
Rot. Bonds26

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

3-[1-[1-[2-[2-[2-(3-aminopropoxy)propoxy]propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-2-yloxy]propan-1-amine (PubChem CID 130466406) has the molecular formula C27H58N2O6 and a molecular weight of 506.77 g/mol. Its IUPAC name is 3-[1-[1-[2-[2-[2-(3-aminopropoxy)propoxy]propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-2-yloxy]propan-1-amine.

Molecular Properties

Compound Name3-[1-[1-[2-[2-[2-(3-aminopropoxy)propoxy]propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-2-yloxy]propan-1-amine
PubChem CID130466406
Molecular FormulaC27H58N2O6
Molecular Weight506.77 g/mol
Exact Mass506.43
IUPAC Name3-[1-[1-[2-[2-[2-(3-aminopropoxy)propoxy]propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-2-yloxy]propan-1-amine
SMILESCCCCC(CC)(COCC(C)OCC(C)OCCCN)COCC(C)OCC(C)OCCCN
InChIInChI=1S/C27H58N2O6/c1-7-9-12-27(8-2,21-30-17-23(3)34-19-25(5)32-15-10-13-28)22-31-18-24(4)35-20-26(6)33-16-11-14-29/h23-26H,7-22,28-29H2,1-6H3
InChIKeyCTHLQSMGJPUCOP-UHFFFAOYSA-N
XLogP3.92
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.77
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[2-[2-[2-(3-aminopropoxy)propoxy]propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-2-yloxy]propan-1-amine?
The IUPAC name of 3-[1-[1-[2-[2-[2-(3-aminopropoxy)propoxy]propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-2-yloxy]propan-1-amine (CID 130466406) is 3-[1-[1-[2-[2-[2-(3-aminopropoxy)propoxy]propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-2-yloxy]propan-1-amine.
What is the SMILES notation for 3-[1-[1-[2-[2-[2-(3-aminopropoxy)propoxy]propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-2-yloxy]propan-1-amine?
The canonical SMILES for 3-[1-[1-[2-[2-[2-(3-aminopropoxy)propoxy]propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-2-yloxy]propan-1-amine is CCCCC(CC)(COCC(C)OCC(C)OCCCN)COCC(C)OCC(C)OCCCN.
What is the InChIKey of 3-[1-[1-[2-[2-[2-(3-aminopropoxy)propoxy]propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-2-yloxy]propan-1-amine?
The InChIKey is CTHLQSMGJPUCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H58N2O6/c1-7-9-12-27(8-2,21-30-17-23(3)34-19-25(5)32-15-10-13-28)22-31-18-24(4)35-20-26(6)33-16-11-14-29/h23-26H,7-22,28-29H2,1-6H3.
What are the key properties of 3-[1-[1-[2-[2-[2-(3-aminopropoxy)propoxy]propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-2-yloxy]propan-1-amine?
3-[1-[1-[2-[2-[2-(3-aminopropoxy)propoxy]propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-2-yloxy]propan-1-amine has a molecular weight of 506.77 g/mol, XLogP of 3.92, 26 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-(3-aminopropoxy)propoxy]propoxymethyl]-2-ethylhexoxy]propan-2-yloxy]propan-2-yloxy]propan-1-amine is sourced from PubChem (CID 130466406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).