4-[2-aminoethyl-[4-(4,4-dioctoxybutoxymethoxy)butyl]amino]butyl 4,4-dioctoxybutanoate

C51H104N2O8 — CID 177227185

IUPAC4-[2-aminoethyl-[4-(4,4-dioctoxybutoxymethoxy)butyl]amino]butyl 4,4-dioctoxybutanoate
SMILESCCCCCCCCOC(CCCOCOCCCCN(CCN)CCCCOC(=O)CCC(OCCCCCCCC)OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C51H104N2O8/c1-5-9-13-17-21-27-44-58-50(59-45-28-22-18-14-10-6-2)34-33-42-56-48-55-41-31-25-38-53(40-37-52)39-26-32-43-57-49(54)35-36-51(60-46-29-23-19-15-11-7-3)61-47-30-24-20-16-12-8-4/h50-51H,5-48,52H2,1-4H3
InChIKeyFFPOOUFUEINSKL-UHFFFAOYSA-N
MW873.40 g/mol
LogP13.06
Rot. Bonds53

About 4-[2-aminoethyl-[4-(4,4-dioctoxybutoxymethoxy)butyl]amino]butyl 4,4-dioctoxybutanoate

4-[2-aminoethyl-[4-(4,4-dioctoxybutoxymethoxy)butyl]amino]butyl 4,4-dioctoxybutanoate (PubChem CID 177227185) has the molecular formula C51H104N2O8 and a molecular weight of 873.40 g/mol. Its IUPAC name is 4-[2-aminoethyl-[4-(4,4-dioctoxybutoxymethoxy)butyl]amino]butyl 4,4-dioctoxybutanoate.

Molecular Properties

Compound Name4-[2-aminoethyl-[4-(4,4-dioctoxybutoxymethoxy)butyl]amino]butyl 4,4-dioctoxybutanoate
PubChem CID177227185
Molecular FormulaC51H104N2O8
Molecular Weight873.40 g/mol
Exact Mass872.78
IUPAC Name4-[2-aminoethyl-[4-(4,4-dioctoxybutoxymethoxy)butyl]amino]butyl 4,4-dioctoxybutanoate
SMILESCCCCCCCCOC(CCCOCOCCCCN(CCN)CCCCOC(=O)CCC(OCCCCCCCC)OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C51H104N2O8/c1-5-9-13-17-21-27-44-58-50(59-45-28-22-18-14-10-6-2)34-33-42-56-48-55-41-31-25-38-53(40-37-52)39-26-32-43-57-49(54)35-36-51(60-46-29-23-19-15-11-7-3)61-47-30-24-20-16-12-8-4/h50-51H,5-48,52H2,1-4H3
InChIKeyFFPOOUFUEINSKL-UHFFFAOYSA-N
XLogP13.06
TPSA110.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds53
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.40
LogP ≤ 513.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

7-[7-(4,4-didecoxybutanoyloxy)heptyl-(4-hydroxybutyl)amino]heptyl 4,4-didecoxybutanoate
CID 167523726
nonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate
CID 164552688
10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate
CID 146464156
4-pentylnonyl 8-[2-aminoethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 168894562
8-[8-[5,5-di(nonoxy)pent-1-en-2-yloxy]octyl-(4-hydroxybutyl)amino]octyl 4,4-di(nonoxy)butanoate
CID 178033106
nonyl 8-[3-acetyloxypropyl(7,7-dioctoxyheptyl)amino]octanoate
CID 146464257
nonyl 8-[2-acetyloxyethyl(7,7-dioctoxyheptyl)amino]octanoate;nonyl 8-[3-acetyloxypropyl(7,7-dioctoxyheptyl)amino]octanoate
CID 163941873
undecyl 6-[8,8-diheptoxyoctyl(methyl)amino]hexanoate
CID 177101335
6-[8,8-bis[(Z)-oct-5-enoxy]octyl-(2-hydroxyethyl)amino]hexyl 4,4-dioctoxybutanoate
CID 164552565
3-methylbutyl 4,4-di(nonoxy)butanoate
CID 170937742
octyl 6,6-dioctoxyhexanoate
CID 118168748
8-[8-[4-[12-[4-[5-[5-(4,4-dioctoxybutanoyloxy)pentyl-(4-hydroxybutyl)amino]pentoxy]-1-octoxy-4-oxobutoxy]-6-methyl-5-propyldodecoxy]-4-octoxybutanoyl]oxyoctyl-(4-hydroxybutyl)amino]octyl 4,4-dioctoxybutanoate
CID 174157288

Frequently Asked Questions

What is the IUPAC name of 4-[2-aminoethyl-[4-(4,4-dioctoxybutoxymethoxy)butyl]amino]butyl 4,4-dioctoxybutanoate?
The IUPAC name of 4-[2-aminoethyl-[4-(4,4-dioctoxybutoxymethoxy)butyl]amino]butyl 4,4-dioctoxybutanoate (CID 177227185) is 4-[2-aminoethyl-[4-(4,4-dioctoxybutoxymethoxy)butyl]amino]butyl 4,4-dioctoxybutanoate.
What is the SMILES notation for 4-[2-aminoethyl-[4-(4,4-dioctoxybutoxymethoxy)butyl]amino]butyl 4,4-dioctoxybutanoate?
The canonical SMILES for 4-[2-aminoethyl-[4-(4,4-dioctoxybutoxymethoxy)butyl]amino]butyl 4,4-dioctoxybutanoate is CCCCCCCCOC(CCCOCOCCCCN(CCN)CCCCOC(=O)CCC(OCCCCCCCC)OCCCCCCCC)OCCCCCCCC.
What is the InChIKey of 4-[2-aminoethyl-[4-(4,4-dioctoxybutoxymethoxy)butyl]amino]butyl 4,4-dioctoxybutanoate?
The InChIKey is FFPOOUFUEINSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H104N2O8/c1-5-9-13-17-21-27-44-58-50(59-45-28-22-18-14-10-6-2)34-33-42-56-48-55-41-31-25-38-53(40-37-52)39-26-32-43-57-49(54)35-36-51(60-46-29-23-19-15-11-7-3)61-47-30-24-20-16-12-8-4/h50-51H,5-48,52H2,1-4H3.
What are the key properties of 4-[2-aminoethyl-[4-(4,4-dioctoxybutoxymethoxy)butyl]amino]butyl 4,4-dioctoxybutanoate?
4-[2-aminoethyl-[4-(4,4-dioctoxybutoxymethoxy)butyl]amino]butyl 4,4-dioctoxybutanoate has a molecular weight of 873.40 g/mol, XLogP of 13.06, 53 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-aminoethyl-[4-(4,4-dioctoxybutoxymethoxy)butyl]amino]butyl 4,4-dioctoxybutanoate is sourced from PubChem (CID 177227185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).