4-butylnonyl 8-[2-(diethylamino)ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate

C44H88N2O4 — CID 176630385

IUPAC4-butylnonyl 8-[2-(diethylamino)ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OCCCC(CCCC)CCCCC)CCN(CC)CC
InChIInChI=1S/C44H88N2O4/c1-6-11-14-15-16-17-18-22-29-40-49-43(47)35-26-23-28-37-46(39-38-45(9-4)10-5)36-27-21-19-20-25-34-44(48)50-41-30-33-42(31-13-8-3)32-24-12-7-2/h42H,6-41H2,1-5H3
InChIKeyJOOABKRRQCFTGU-UHFFFAOYSA-N
MW709.20 g/mol
LogP12.32
Rot. Bonds40

About 4-butylnonyl 8-[2-(diethylamino)ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate

4-butylnonyl 8-[2-(diethylamino)ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate (PubChem CID 176630385) has the molecular formula C44H88N2O4 and a molecular weight of 709.20 g/mol. Its IUPAC name is 4-butylnonyl 8-[2-(diethylamino)ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate.

Molecular Properties

Compound Name4-butylnonyl 8-[2-(diethylamino)ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
PubChem CID176630385
Molecular FormulaC44H88N2O4
Molecular Weight709.20 g/mol
Exact Mass708.67
IUPAC Name4-butylnonyl 8-[2-(diethylamino)ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OCCCC(CCCC)CCCCC)CCN(CC)CC
InChIInChI=1S/C44H88N2O4/c1-6-11-14-15-16-17-18-22-29-40-49-43(47)35-26-23-28-37-46(39-38-45(9-4)10-5)36-27-21-19-20-25-34-44(48)50-41-30-33-42(31-13-8-3)32-24-12-7-2/h42H,6-41H2,1-5H3
InChIKeyJOOABKRRQCFTGU-UHFFFAOYSA-N
XLogP12.32
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.20
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-pentylnonyl 8-[2-aminoethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 168894562
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
3-pentyloctyl 9-[4-(4-bromobutanoyloxy)butyl-[9-oxo-9-(3-pentyloctoxy)nonyl]amino]nonanoate
CID 177226782
6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate
CID 171564272
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276
4-hexyldecyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-(4-hexyldecoxy)-8-oxooctyl]amino]octanoate
CID 168891963
4-pentylnonyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoate
CID 168892108
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
3-(diethylamino)propyl octadecanoate
CID 139896219
6-O-[2-[4-(diethylamino)butanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-pentyldecanoyloxy)propyl] 1-O-heptyl hexanedioate
CID 176788618
4-hexyldecyl 6-[[4-(dimethylamino)-3-hydroxybutyl]-[6-(4-hexyldecoxy)-6-oxohexyl]amino]hexanoate
CID 168891982
10-[5-[4-[3-(diethylamino)propoxycarbonyloxy]hexadecoxy]-5-oxopentyl]nonadecanedioic acid
CID 175865053

Frequently Asked Questions

What is the IUPAC name of 4-butylnonyl 8-[2-(diethylamino)ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?
The IUPAC name of 4-butylnonyl 8-[2-(diethylamino)ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate (CID 176630385) is 4-butylnonyl 8-[2-(diethylamino)ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate.
What is the SMILES notation for 4-butylnonyl 8-[2-(diethylamino)ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?
The canonical SMILES for 4-butylnonyl 8-[2-(diethylamino)ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate is CCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OCCCC(CCCC)CCCCC)CCN(CC)CC.
What is the InChIKey of 4-butylnonyl 8-[2-(diethylamino)ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?
The InChIKey is JOOABKRRQCFTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H88N2O4/c1-6-11-14-15-16-17-18-22-29-40-49-43(47)35-26-23-28-37-46(39-38-45(9-4)10-5)36-27-21-19-20-25-34-44(48)50-41-30-33-42(31-13-8-3)32-24-12-7-2/h42H,6-41H2,1-5H3.
What are the key properties of 4-butylnonyl 8-[2-(diethylamino)ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?
4-butylnonyl 8-[2-(diethylamino)ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate has a molecular weight of 709.20 g/mol, XLogP of 12.32, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylnonyl 8-[2-(diethylamino)ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate is sourced from PubChem (CID 176630385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).