2-[1-deuterio-2-[2-[2-[2-[2-[4-[4-(16-ethoxyhexadecylamino)butylamino]butylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]acetic acid

C38H80N4O7 — CID 175788529

IUPAC2-[1-deuterio-2-[2-[2-[2-[2-[4-[4-(16-ethoxyhexadecylamino)butylamino]butylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]acetic acid
SMILES[2H]C(COCCNCCOCCOCCNCCCCNCCCCNCCCCCCCCCCCCCCCCOCC)OCC(=O)O
InChIInChI=1S/C38H80N4O7/c1-2-45-29-20-14-12-10-8-6-4-3-5-7-9-11-13-15-21-39-22-16-17-23-40-24-18-19-25-41-26-30-46-33-34-47-31-27-42-28-32-48-35-36-49-37-38(43)44/h39-42H,2-37H2,1H3,(H,43,44)/i36D
InChIKeyLIRJWBIXUODNHY-MHOHFUQZSA-N
MW706.09 g/mol
LogP5.55
Rot. Bonds45

About 2-[1-deuterio-2-[2-[2-[2-[2-[4-[4-(16-ethoxyhexadecylamino)butylamino]butylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]acetic acid

2-[1-deuterio-2-[2-[2-[2-[2-[4-[4-(16-ethoxyhexadecylamino)butylamino]butylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]acetic acid (PubChem CID 175788529) has the molecular formula C38H80N4O7 and a molecular weight of 706.09 g/mol. Its IUPAC name is 2-[1-deuterio-2-[2-[2-[2-[2-[4-[4-(16-ethoxyhexadecylamino)butylamino]butylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[1-deuterio-2-[2-[2-[2-[2-[4-[4-(16-ethoxyhexadecylamino)butylamino]butylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]acetic acid
PubChem CID175788529
Molecular FormulaC38H80N4O7
Molecular Weight706.09 g/mol
Exact Mass705.61
IUPAC Name2-[1-deuterio-2-[2-[2-[2-[2-[4-[4-(16-ethoxyhexadecylamino)butylamino]butylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]acetic acid
SMILES[2H]C(COCCNCCOCCOCCNCCCCNCCCCNCCCCCCCCCCCCCCCCOCC)OCC(=O)O
InChIInChI=1S/C38H80N4O7/c1-2-45-29-20-14-12-10-8-6-4-3-5-7-9-11-13-15-21-39-22-16-17-23-40-24-18-19-25-41-26-30-46-33-34-47-31-27-42-28-32-48-35-36-49-37-38(43)44/h39-42H,2-37H2,1H3,(H,43,44)/i36D
InChIKeyLIRJWBIXUODNHY-MHOHFUQZSA-N
XLogP5.55
TPSA131.57 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds45
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.09
LogP ≤ 55.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-N-[2-(2-ethoxyethoxy)ethyl]butan-1-amine
CID 62565012
5-[2-[2-(2-ethoxyethoxy)ethoxy]ethylamino]pentanoic acid
CID 175739046
2-(8-ethoxyoctoxy)acetic acid
CID 141124770
4-ethoxy-N-(2-ethoxyethyl)butan-1-amine
CID 62565193
4-(2-ethoxyethylamino)butanoic acid
CID 43457194
2-ethoxyacetic acid;1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]pentane
CID 174802601
5-(2-docosoxyethylamino)pentanoic acid
CID 155437408
2-ethoxy-N-(2-octoxyethyl)ethanamine
CID 62597622
bis(2-octoxy-N-(2-octoxyethyl)ethanamine);oxalic acid
CID 171700708
3-[2-[2-[4-(ethylamino)butylamino]ethoxy]ethoxy]propanoic acid
CID 153323532
4-ethoxy-N-[2-(2-propan-2-yloxyethoxy)ethyl]butan-1-amine
CID 55088632
ethane;N-[2-(2-ethoxyethoxy)ethyl]-6-methylsulfanyloxyhexan-1-amine
CID 177359498

Frequently Asked Questions

What is the IUPAC name of 2-[1-deuterio-2-[2-[2-[2-[2-[4-[4-(16-ethoxyhexadecylamino)butylamino]butylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]acetic acid?
The IUPAC name of 2-[1-deuterio-2-[2-[2-[2-[2-[4-[4-(16-ethoxyhexadecylamino)butylamino]butylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]acetic acid (CID 175788529) is 2-[1-deuterio-2-[2-[2-[2-[2-[4-[4-(16-ethoxyhexadecylamino)butylamino]butylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[1-deuterio-2-[2-[2-[2-[2-[4-[4-(16-ethoxyhexadecylamino)butylamino]butylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[1-deuterio-2-[2-[2-[2-[2-[4-[4-(16-ethoxyhexadecylamino)butylamino]butylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]acetic acid is [2H]C(COCCNCCOCCOCCNCCCCNCCCCNCCCCCCCCCCCCCCCCOCC)OCC(=O)O.
What is the InChIKey of 2-[1-deuterio-2-[2-[2-[2-[2-[4-[4-(16-ethoxyhexadecylamino)butylamino]butylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]acetic acid?
The InChIKey is LIRJWBIXUODNHY-MHOHFUQZSA-N. The full InChI is InChI=1S/C38H80N4O7/c1-2-45-29-20-14-12-10-8-6-4-3-5-7-9-11-13-15-21-39-22-16-17-23-40-24-18-19-25-41-26-30-46-33-34-47-31-27-42-28-32-48-35-36-49-37-38(43)44/h39-42H,2-37H2,1H3,(H,43,44)/i36D.
What are the key properties of 2-[1-deuterio-2-[2-[2-[2-[2-[4-[4-(16-ethoxyhexadecylamino)butylamino]butylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]acetic acid?
2-[1-deuterio-2-[2-[2-[2-[2-[4-[4-(16-ethoxyhexadecylamino)butylamino]butylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]acetic acid has a molecular weight of 706.09 g/mol, XLogP of 5.55, 45 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-deuterio-2-[2-[2-[2-[2-[4-[4-(16-ethoxyhexadecylamino)butylamino]butylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 175788529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).