4-ethyl-1-[2-[4-ethyl-3-(4-methylpentan-2-ylamino)octoxy]ethoxy]-N-(4-methylpentan-2-yl)octan-3-amine

C34H72N2O2 — CID 90197324

IUPAC4-ethyl-1-[2-[4-ethyl-3-(4-methylpentan-2-ylamino)octoxy]ethoxy]-N-(4-methylpentan-2-yl)octan-3-amine
SMILESCCCCC(CC)C(CCOCCOCCC(NC(C)CC(C)C)C(CC)CCCC)NC(C)CC(C)C
InChIInChI=1S/C34H72N2O2/c1-11-15-17-31(13-3)33(35-29(9)25-27(5)6)19-21-37-23-24-38-22-20-34(32(14-4)18-16-12-2)36-30(10)26-28(7)8/h27-36H,11-26H2,1-10H3
InChIKeyUUESNNLLQKHLBF-UHFFFAOYSA-N
MW540.96 g/mol
LogP9.02
Rot. Bonds27

About 4-ethyl-1-[2-[4-ethyl-3-(4-methylpentan-2-ylamino)octoxy]ethoxy]-N-(4-methylpentan-2-yl)octan-3-amine

4-ethyl-1-[2-[4-ethyl-3-(4-methylpentan-2-ylamino)octoxy]ethoxy]-N-(4-methylpentan-2-yl)octan-3-amine (PubChem CID 90197324) has the molecular formula C34H72N2O2 and a molecular weight of 540.96 g/mol. Its IUPAC name is 4-ethyl-1-[2-[4-ethyl-3-(4-methylpentan-2-ylamino)octoxy]ethoxy]-N-(4-methylpentan-2-yl)octan-3-amine.

Molecular Properties

Compound Name4-ethyl-1-[2-[4-ethyl-3-(4-methylpentan-2-ylamino)octoxy]ethoxy]-N-(4-methylpentan-2-yl)octan-3-amine
PubChem CID90197324
Molecular FormulaC34H72N2O2
Molecular Weight540.96 g/mol
Exact Mass540.56
IUPAC Name4-ethyl-1-[2-[4-ethyl-3-(4-methylpentan-2-ylamino)octoxy]ethoxy]-N-(4-methylpentan-2-yl)octan-3-amine
SMILESCCCCC(CC)C(CCOCCOCCC(NC(C)CC(C)C)C(CC)CCCC)NC(C)CC(C)C
InChIInChI=1S/C34H72N2O2/c1-11-15-17-31(13-3)33(35-29(9)25-27(5)6)19-21-37-23-24-38-22-20-34(32(14-4)18-16-12-2)36-30(10)26-28(7)8/h27-36H,11-26H2,1-10H3
InChIKeyUUESNNLLQKHLBF-UHFFFAOYSA-N
XLogP9.02
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.96
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-ethyl-1-[2-[4-ethyl-3-(4-methylpentan-2-ylamino)octoxy]ethoxy]-N-(4-methylpentan-2-yl)octan-3-amine?
The IUPAC name of 4-ethyl-1-[2-[4-ethyl-3-(4-methylpentan-2-ylamino)octoxy]ethoxy]-N-(4-methylpentan-2-yl)octan-3-amine (CID 90197324) is 4-ethyl-1-[2-[4-ethyl-3-(4-methylpentan-2-ylamino)octoxy]ethoxy]-N-(4-methylpentan-2-yl)octan-3-amine.
What is the SMILES notation for 4-ethyl-1-[2-[4-ethyl-3-(4-methylpentan-2-ylamino)octoxy]ethoxy]-N-(4-methylpentan-2-yl)octan-3-amine?
The canonical SMILES for 4-ethyl-1-[2-[4-ethyl-3-(4-methylpentan-2-ylamino)octoxy]ethoxy]-N-(4-methylpentan-2-yl)octan-3-amine is CCCCC(CC)C(CCOCCOCCC(NC(C)CC(C)C)C(CC)CCCC)NC(C)CC(C)C.
What is the InChIKey of 4-ethyl-1-[2-[4-ethyl-3-(4-methylpentan-2-ylamino)octoxy]ethoxy]-N-(4-methylpentan-2-yl)octan-3-amine?
The InChIKey is UUESNNLLQKHLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H72N2O2/c1-11-15-17-31(13-3)33(35-29(9)25-27(5)6)19-21-37-23-24-38-22-20-34(32(14-4)18-16-12-2)36-30(10)26-28(7)8/h27-36H,11-26H2,1-10H3.
What are the key properties of 4-ethyl-1-[2-[4-ethyl-3-(4-methylpentan-2-ylamino)octoxy]ethoxy]-N-(4-methylpentan-2-yl)octan-3-amine?
4-ethyl-1-[2-[4-ethyl-3-(4-methylpentan-2-ylamino)octoxy]ethoxy]-N-(4-methylpentan-2-yl)octan-3-amine has a molecular weight of 540.96 g/mol, XLogP of 9.02, 27 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[2-[4-ethyl-3-(4-methylpentan-2-ylamino)octoxy]ethoxy]-N-(4-methylpentan-2-yl)octan-3-amine is sourced from PubChem (CID 90197324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).