nonyl 8-[3-(dimethylamino)propyl-(7-methyl-8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate

C41H82N2O4 — CID 171659004

IUPACnonyl 8-[3-(dimethylamino)propyl-(7-methyl-8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate
SMILESCCCCCCCCCOC(=O)C(C)CCCCCCN(CCCCCCC(C)C(=O)OCCCCCCCCC)CCCN(C)C
InChIInChI=1S/C41H82N2O4/c1-7-9-11-13-15-21-27-36-46-40(44)38(3)30-23-17-19-25-33-43(35-29-32-42(5)6)34-26-20-18-24-31-39(4)41(45)47-37-28-22-16-14-12-10-8-2/h38-39H,7-37H2,1-6H3
InChIKeyLEDKFRLZJBACPK-UHFFFAOYSA-N
MW667.12 g/mol
LogP11.00
Rot. Bonds36

About nonyl 8-[3-(dimethylamino)propyl-(7-methyl-8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate

nonyl 8-[3-(dimethylamino)propyl-(7-methyl-8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate (PubChem CID 171659004) has the molecular formula C41H82N2O4 and a molecular weight of 667.12 g/mol. Its IUPAC name is nonyl 8-[3-(dimethylamino)propyl-(7-methyl-8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate.

Molecular Properties

Compound Namenonyl 8-[3-(dimethylamino)propyl-(7-methyl-8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate
PubChem CID171659004
Molecular FormulaC41H82N2O4
Molecular Weight667.12 g/mol
Exact Mass666.63
IUPAC Namenonyl 8-[3-(dimethylamino)propyl-(7-methyl-8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate
SMILESCCCCCCCCCOC(=O)C(C)CCCCCCN(CCCCCCC(C)C(=O)OCCCCCCCCC)CCCN(C)C
InChIInChI=1S/C41H82N2O4/c1-7-9-11-13-15-21-27-36-46-40(44)38(3)30-23-17-19-25-33-43(35-29-32-42(5)6)34-26-20-18-24-31-39(4)41(45)47-37-28-22-16-14-12-10-8-2/h38-39H,7-37H2,1-6H3
InChIKeyLEDKFRLZJBACPK-UHFFFAOYSA-N
XLogP11.00
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.12
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze nonyl 8-[3-(dimethylamino)propyl-(7-methyl-8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate with MolForge

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Related Compounds

hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423
9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate
CID 167404985
butyl 2-methyloctanoate
CID 54180722
dodecyl 2-methylhexanoate
CID 20682052
decyl 2-methylhexanoate
CID 86220664
formic acid;7-[2-hydroxyethyl(8-octylhexadecyl)amino]heptyl 2-methyloctanoate
CID 176570935
nonyl 2-methyl-8-[(7-methyl-8-nonoxy-8-oxooctyl)-[3-(4-methylpiperazin-1-yl)propyl]amino]octanoate
CID 171658698
6-[4-acetamidobutyl-[6-(2-methylheptanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate
CID 171085173
6-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-[6-(2-pentyldecanoyloxy)hexyl]amino]hexyl 2-pentyldecanoate
CID 168892132
9-[decyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate
CID 176936737
5-methylhexyl 2-methylheptanoate
CID 18757740

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[3-(dimethylamino)propyl-(7-methyl-8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate?
The IUPAC name of nonyl 8-[3-(dimethylamino)propyl-(7-methyl-8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate (CID 171659004) is nonyl 8-[3-(dimethylamino)propyl-(7-methyl-8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate.
What is the SMILES notation for nonyl 8-[3-(dimethylamino)propyl-(7-methyl-8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate?
The canonical SMILES for nonyl 8-[3-(dimethylamino)propyl-(7-methyl-8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate is CCCCCCCCCOC(=O)C(C)CCCCCCN(CCCCCCC(C)C(=O)OCCCCCCCCC)CCCN(C)C.
What is the InChIKey of nonyl 8-[3-(dimethylamino)propyl-(7-methyl-8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate?
The InChIKey is LEDKFRLZJBACPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H82N2O4/c1-7-9-11-13-15-21-27-36-46-40(44)38(3)30-23-17-19-25-33-43(35-29-32-42(5)6)34-26-20-18-24-31-39(4)41(45)47-37-28-22-16-14-12-10-8-2/h38-39H,7-37H2,1-6H3.
What are the key properties of nonyl 8-[3-(dimethylamino)propyl-(7-methyl-8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate?
nonyl 8-[3-(dimethylamino)propyl-(7-methyl-8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate has a molecular weight of 667.12 g/mol, XLogP of 11.00, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[3-(dimethylamino)propyl-(7-methyl-8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate is sourced from PubChem (CID 171659004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).