4-pentylnonyl 8-[2-aminoethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate

C41H82N2O4 — CID 168894562

IUPAC4-pentylnonyl 8-[2-aminoethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCN)CCCCCCCC(=O)OCCCC(CCCCC)CCCCC
InChIInChI=1S/C41H82N2O4/c1-4-7-10-11-12-13-14-18-26-37-46-40(44)32-23-19-25-35-43(36-33-42)34-24-17-15-16-22-31-41(45)47-38-27-30-39(28-20-8-5-2)29-21-9-6-3/h39H,4-38,42H2,1-3H3
InChIKeyOVOHDRPEXRGVTR-UHFFFAOYSA-N
MW667.12 g/mol
LogP11.32
Rot. Bonds38

About 4-pentylnonyl 8-[2-aminoethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate

4-pentylnonyl 8-[2-aminoethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate (PubChem CID 168894562) has the molecular formula C41H82N2O4 and a molecular weight of 667.12 g/mol. Its IUPAC name is 4-pentylnonyl 8-[2-aminoethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate.

Molecular Properties

Compound Name4-pentylnonyl 8-[2-aminoethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
PubChem CID168894562
Molecular FormulaC41H82N2O4
Molecular Weight667.12 g/mol
Exact Mass666.63
IUPAC Name4-pentylnonyl 8-[2-aminoethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCN)CCCCCCCC(=O)OCCCC(CCCCC)CCCCC
InChIInChI=1S/C41H82N2O4/c1-4-7-10-11-12-13-14-18-26-37-46-40(44)32-23-19-25-35-43(36-33-42)34-24-17-15-16-22-31-41(45)47-38-27-30-39(28-20-8-5-2)29-21-9-6-3/h39H,4-38,42H2,1-3H3
InChIKeyOVOHDRPEXRGVTR-UHFFFAOYSA-N
XLogP11.32
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.12
LogP ≤ 511.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-pentylnonyl 8-[2-aminoethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate with MolForge

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Related Compounds

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
4-butylnonyl 8-[2-(diethylamino)ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 176630385
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
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276
pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
CID 171836854
heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 135329660
4-hexyldecyl 6-[[4-(dimethylamino)-3-hydroxybutyl]-[6-(4-hexyldecoxy)-6-oxohexyl]amino]hexanoate
CID 168891982
methane;nonyl 8-[4-aminobutyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 160644641

Frequently Asked Questions

What is the IUPAC name of 4-pentylnonyl 8-[2-aminoethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?
The IUPAC name of 4-pentylnonyl 8-[2-aminoethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate (CID 168894562) is 4-pentylnonyl 8-[2-aminoethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate.
What is the SMILES notation for 4-pentylnonyl 8-[2-aminoethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?
The canonical SMILES for 4-pentylnonyl 8-[2-aminoethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate is CCCCCCCCCCCOC(=O)CCCCCN(CCN)CCCCCCCC(=O)OCCCC(CCCCC)CCCCC.
What is the InChIKey of 4-pentylnonyl 8-[2-aminoethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?
The InChIKey is OVOHDRPEXRGVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H82N2O4/c1-4-7-10-11-12-13-14-18-26-37-46-40(44)32-23-19-25-35-43(36-33-42)34-24-17-15-16-22-31-41(45)47-38-27-30-39(28-20-8-5-2)29-21-9-6-3/h39H,4-38,42H2,1-3H3.
What are the key properties of 4-pentylnonyl 8-[2-aminoethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate?
4-pentylnonyl 8-[2-aminoethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate has a molecular weight of 667.12 g/mol, XLogP of 11.32, 38 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentylnonyl 8-[2-aminoethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate is sourced from PubChem (CID 168894562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).