(dihexylamino) 10-[[10-(dihexylamino)oxy-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate

C48H98N4O4 — CID 171586184

IUPAC(dihexylamino) 10-[[10-(dihexylamino)oxy-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate
SMILESCCCCCCN(CCCCCC)OC(=O)CCCCCCCCCN(CCCCCCCCCC(=O)ON(CCCCCC)CCCCCC)CCN(C)C
InChIInChI=1S/C48H98N4O4/c1-7-11-15-33-41-51(42-34-16-12-8-2)55-47(53)37-29-25-21-19-23-27-31-39-50(46-45-49(5)6)40-32-28-24-20-22-26-30-38-48(54)56-52(43-35-17-13-9-3)44-36-18-14-10-4/h7-46H2,1-6H3
InChIKeyWLMPZHCPIMYUBR-UHFFFAOYSA-N
MW795.34 g/mol
LogP12.93
Rot. Bonds45

About (dihexylamino) 10-[[10-(dihexylamino)oxy-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate

(dihexylamino) 10-[[10-(dihexylamino)oxy-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate (PubChem CID 171586184) has the molecular formula C48H98N4O4 and a molecular weight of 795.34 g/mol. Its IUPAC name is (dihexylamino) 10-[[10-(dihexylamino)oxy-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate.

Molecular Properties

Compound Name(dihexylamino) 10-[[10-(dihexylamino)oxy-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate
PubChem CID171586184
Molecular FormulaC48H98N4O4
Molecular Weight795.34 g/mol
Exact Mass794.76
IUPAC Name(dihexylamino) 10-[[10-(dihexylamino)oxy-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate
SMILESCCCCCCN(CCCCCC)OC(=O)CCCCCCCCCN(CCCCCCCCCC(=O)ON(CCCCCC)CCCCCC)CCN(C)C
InChIInChI=1S/C48H98N4O4/c1-7-11-15-33-41-51(42-34-16-12-8-2)55-47(53)37-29-25-21-19-23-27-31-39-50(46-45-49(5)6)40-32-28-24-20-22-26-30-38-48(54)56-52(43-35-17-13-9-3)44-36-18-14-10-4/h7-46H2,1-6H3
InChIKeyWLMPZHCPIMYUBR-UHFFFAOYSA-N
XLogP12.93
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds45
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.34
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(didecylamino)ethoxy]ethyl 10-[decyl-[4-(dimethylamino)butanoyloxy]amino]decanoate
CID 171586114
(dihexylamino) 10-[[10-(dihexylamino)oxy-10-oxodecyl]-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]decanoate
CID 167224227
nonadecan-8-yl 8-[2-(dimethylamino)ethyl-(8-nonadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 146630261
2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethyl 10-[2-(dimethylamino)ethyl-dodecylamino]decanoate
CID 171586145
2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)-6-oxohexyl]amino]hexanoate
CID 118602960
2-hexyldecyl 8-[2-(dimethylamino)ethyl-[8-(2-hexyldodecoxy)-8-oxooctyl]amino]octanoate
CID 167405001
(dioctylamino) 9-ethylundecanoate
CID 178167166
sodium;[bis(2-hydroxyethyl)amino] dodecanoate;hydride
CID 175434885
3-[2-(dimethylamino)ethyl-heptylamino]propanoic acid
CID 82328793
2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate
CID 137363747
dimethylamino pentadecanoate
CID 57147620
heptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 155278281

Frequently Asked Questions

What is the IUPAC name of (dihexylamino) 10-[[10-(dihexylamino)oxy-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate?
The IUPAC name of (dihexylamino) 10-[[10-(dihexylamino)oxy-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate (CID 171586184) is (dihexylamino) 10-[[10-(dihexylamino)oxy-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate.
What is the SMILES notation for (dihexylamino) 10-[[10-(dihexylamino)oxy-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate?
The canonical SMILES for (dihexylamino) 10-[[10-(dihexylamino)oxy-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate is CCCCCCN(CCCCCC)OC(=O)CCCCCCCCCN(CCCCCCCCCC(=O)ON(CCCCCC)CCCCCC)CCN(C)C.
What is the InChIKey of (dihexylamino) 10-[[10-(dihexylamino)oxy-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate?
The InChIKey is WLMPZHCPIMYUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H98N4O4/c1-7-11-15-33-41-51(42-34-16-12-8-2)55-47(53)37-29-25-21-19-23-27-31-39-50(46-45-49(5)6)40-32-28-24-20-22-26-30-38-48(54)56-52(43-35-17-13-9-3)44-36-18-14-10-4/h7-46H2,1-6H3.
What are the key properties of (dihexylamino) 10-[[10-(dihexylamino)oxy-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate?
(dihexylamino) 10-[[10-(dihexylamino)oxy-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate has a molecular weight of 795.34 g/mol, XLogP of 12.93, 45 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (dihexylamino) 10-[[10-(dihexylamino)oxy-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate is sourced from PubChem (CID 171586184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).