heptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate

C41H82N2O4 — CID 155278281

IUPACheptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
SMILESCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCC)CCCCCCC)CCN(C)C
InChIInChI=1S/C41H82N2O4/c1-6-9-12-17-24-31-39(30-23-14-11-8-3)47-41(45)33-26-19-16-21-28-35-43(37-36-42(4)5)34-27-20-15-18-25-32-40(44)46-38-29-22-13-10-7-2/h39H,6-38H2,1-5H3
InChIKeyBWSKTIVLKGDSGH-UHFFFAOYSA-N
MW667.12 g/mol
LogP11.29
Rot. Bonds37

About heptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate

heptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate (PubChem CID 155278281) has the molecular formula C41H82N2O4 and a molecular weight of 667.12 g/mol. Its IUPAC name is heptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate.

Molecular Properties

Compound Nameheptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
PubChem CID155278281
Molecular FormulaC41H82N2O4
Molecular Weight667.12 g/mol
Exact Mass666.63
IUPAC Nameheptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
SMILESCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCC)CCCCCCC)CCN(C)C
InChIInChI=1S/C41H82N2O4/c1-6-9-12-17-24-31-39(30-23-14-11-8-3)47-41(45)33-26-19-16-21-28-35-43(37-36-42(4)5)34-27-20-15-18-25-32-40(44)46-38-29-22-13-10-7-2/h39H,6-38H2,1-5H3
InChIKeyBWSKTIVLKGDSGH-UHFFFAOYSA-N
XLogP11.29
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.12
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze heptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate with MolForge

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Related Compounds

nonadecan-8-yl 8-[2-(dimethylamino)ethyl-(8-nonadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 146630261
pentyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate
CID 167418904
nonyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate
CID 126717402
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
CID 171836854
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 135329660
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808

Frequently Asked Questions

What is the IUPAC name of heptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate?
The IUPAC name of heptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate (CID 155278281) is heptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate.
What is the SMILES notation for heptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate?
The canonical SMILES for heptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate is CCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCC)CCCCCCC)CCN(C)C.
What is the InChIKey of heptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate?
The InChIKey is BWSKTIVLKGDSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H82N2O4/c1-6-9-12-17-24-31-39(30-23-14-11-8-3)47-41(45)33-26-19-16-21-28-35-43(37-36-42(4)5)34-27-20-15-18-25-32-40(44)46-38-29-22-13-10-7-2/h39H,6-38H2,1-5H3.
What are the key properties of heptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate?
heptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate has a molecular weight of 667.12 g/mol, XLogP of 11.29, 37 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate is sourced from PubChem (CID 155278281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).