methyl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;propane;undecane

C46H100N2O4 — CID 145328586

IUPACmethyl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;propane;undecane
SMILESCCC.CCC.CCC.CCCCCCCCCCC.CCCCCCCCN(C)C(=O)CCCCCN(CCO)CCCCCCCC(=O)OC
InChIInChI=1S/C26H52N2O4.C11H24.3C3H8/c1-4-5-6-7-10-15-20-27(2)25(30)18-13-12-17-22-28(23-24-29)21-16-11-8-9-14-19-26(31)32-3;1-3-5-7-9-11-10-8-6-4-2;3*1-3-2/h29H,4-24H2,1-3H3;3-11H2,1-2H3;3*3H2,1-2H3
InChIKeyFACLRJPOMQCMPX-UHFFFAOYSA-N
MW745.32 g/mol
LogP13.96
Rot. Bonds31

About methyl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;propane;undecane

methyl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;propane;undecane (PubChem CID 145328586) has the molecular formula C46H100N2O4 and a molecular weight of 745.32 g/mol. Its IUPAC name is methyl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;propane;undecane.

Molecular Properties

Compound Namemethyl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;propane;undecane
PubChem CID145328586
Molecular FormulaC46H100N2O4
Molecular Weight745.32 g/mol
Exact Mass744.77
IUPAC Namemethyl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;propane;undecane
SMILESCCC.CCC.CCC.CCCCCCCCCCC.CCCCCCCCN(C)C(=O)CCCCCN(CCO)CCCCCCCC(=O)OC
InChIInChI=1S/C26H52N2O4.C11H24.3C3H8/c1-4-5-6-7-10-15-20-27(2)25(30)18-13-12-17-22-28(23-24-29)21-16-11-8-9-14-19-26(31)32-3;1-3-5-7-9-11-10-8-6-4-2;3*1-3-2/h29H,4-24H2,1-3H3;3-11H2,1-2H3;3*3H2,1-2H3
InChIKeyFACLRJPOMQCMPX-UHFFFAOYSA-N
XLogP13.96
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.32
LogP ≤ 513.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;propane;undecane with MolForge

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Related Compounds

methyl 12-bromododecanoate;methyl 12-[dodecyl(2-hydroxyethyl)amino]dodecanoate
CID 130236666
hexadecan-8-yl 8-[[8-[hexyl(methyl)amino]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 155278526
methyl 3-[decanoyl(methyl)amino]propanoate
CID 54979768
8-[2-hydroxyethyl(8-octylhexadecyl)amino]-N-methyl-N-nonyloctanamide
CID 170755316
methyl 4-(dihexylamino)butanoate
CID 142540666
1-iodoundecan-6-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate
CID 155720144
N-(5-hydroxypentyl)-N-methyldodecanamide
CID 107201995
N-heptadecan-9-yl-8-[2-hydroxyethyl-[6-[methyl(undecyl)amino]-6-oxohexyl]amino]-N-methyloctanamide
CID 171562649
N-methyl-N-octylheptacosanamide
CID 87394998
N-methyl-N-octylnonanamide
CID 140654825
heptadecan-9-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;tridecan-7-yl 10-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]decanoate
CID 161496164
methyl 3-(dihexylamino)propanoate
CID 11032971

Frequently Asked Questions

What is the IUPAC name of methyl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;propane;undecane?
The IUPAC name of methyl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;propane;undecane (CID 145328586) is methyl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;propane;undecane.
What is the SMILES notation for methyl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;propane;undecane?
The canonical SMILES for methyl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;propane;undecane is CCC.CCC.CCC.CCCCCCCCCCC.CCCCCCCCN(C)C(=O)CCCCCN(CCO)CCCCCCCC(=O)OC.
What is the InChIKey of methyl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;propane;undecane?
The InChIKey is FACLRJPOMQCMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52N2O4.C11H24.3C3H8/c1-4-5-6-7-10-15-20-27(2)25(30)18-13-12-17-22-28(23-24-29)21-16-11-8-9-14-19-26(31)32-3;1-3-5-7-9-11-10-8-6-4-2;3*1-3-2/h29H,4-24H2,1-3H3;3-11H2,1-2H3;3*3H2,1-2H3.
What are the key properties of methyl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;propane;undecane?
methyl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;propane;undecane has a molecular weight of 745.32 g/mol, XLogP of 13.96, 31 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;propane;undecane is sourced from PubChem (CID 145328586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).