N-heptadecan-9-yl-8-[2-hydroxyethyl-[6-[methyl(undecyl)amino]-6-oxohexyl]amino]-N-methyloctanamide

C46H93N3O3 — CID 171562649

IUPACN-heptadecan-9-yl-8-[2-hydroxyethyl-[6-[methyl(undecyl)amino]-6-oxohexyl]amino]-N-methyloctanamide
SMILESCCCCCCCCCCCN(C)C(=O)CCCCCN(CCO)CCCCCCCC(=O)N(C)C(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C46H93N3O3/c1-6-9-12-15-18-19-20-25-32-39-47(4)45(51)37-31-27-34-41-49(42-43-50)40-33-26-21-24-30-38-46(52)48(5)44(35-28-22-16-13-10-7-2)36-29-23-17-14-11-8-3/h44,50H,6-43H2,1-5H3
InChIKeyZVBJHYSOOHWNCP-UHFFFAOYSA-N
MW736.27 g/mol
LogP12.50
Rot. Bonds41

About N-heptadecan-9-yl-8-[2-hydroxyethyl-[6-[methyl(undecyl)amino]-6-oxohexyl]amino]-N-methyloctanamide

N-heptadecan-9-yl-8-[2-hydroxyethyl-[6-[methyl(undecyl)amino]-6-oxohexyl]amino]-N-methyloctanamide (PubChem CID 171562649) has the molecular formula C46H93N3O3 and a molecular weight of 736.27 g/mol. Its IUPAC name is N-heptadecan-9-yl-8-[2-hydroxyethyl-[6-[methyl(undecyl)amino]-6-oxohexyl]amino]-N-methyloctanamide.

Molecular Properties

Compound NameN-heptadecan-9-yl-8-[2-hydroxyethyl-[6-[methyl(undecyl)amino]-6-oxohexyl]amino]-N-methyloctanamide
PubChem CID171562649
Molecular FormulaC46H93N3O3
Molecular Weight736.27 g/mol
Exact Mass735.72
IUPAC NameN-heptadecan-9-yl-8-[2-hydroxyethyl-[6-[methyl(undecyl)amino]-6-oxohexyl]amino]-N-methyloctanamide
SMILESCCCCCCCCCCCN(C)C(=O)CCCCCN(CCO)CCCCCCCC(=O)N(C)C(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C46H93N3O3/c1-6-9-12-15-18-19-20-25-32-39-47(4)45(51)37-31-27-34-41-49(42-43-50)40-33-26-21-24-30-38-46(52)48(5)44(35-28-22-16-13-10-7-2)36-29-23-17-14-11-8-3/h44,50H,6-43H2,1-5H3
InChIKeyZVBJHYSOOHWNCP-UHFFFAOYSA-N
XLogP12.50
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds41
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.27
LogP ≤ 512.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-[2-hydroxyethyl(8-octylhexadecyl)amino]-N-methyl-N-nonyloctanamide
CID 170755316
hexadecan-8-yl 8-[[8-[hexyl(methyl)amino]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 155278526
methyl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;propane;undecane
CID 145328586
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-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
N-(3-hydroxypropyl)-N-methyldecanamide
CID 59366231
N-(5-hydroxyhexyl)-N-methyloctanamide
CID 143646438
4-hydroxy-N-methyl-N-pentylbutanamide
CID 79203931
heptadecan-9-yl 8-[2-hydroxyethyl-[8-[methyl(octyl)amino]-8-oxooctyl]amino]octanoate;nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 167695416

Frequently Asked Questions

What is the IUPAC name of N-heptadecan-9-yl-8-[2-hydroxyethyl-[6-[methyl(undecyl)amino]-6-oxohexyl]amino]-N-methyloctanamide?
The IUPAC name of N-heptadecan-9-yl-8-[2-hydroxyethyl-[6-[methyl(undecyl)amino]-6-oxohexyl]amino]-N-methyloctanamide (CID 171562649) is N-heptadecan-9-yl-8-[2-hydroxyethyl-[6-[methyl(undecyl)amino]-6-oxohexyl]amino]-N-methyloctanamide.
What is the SMILES notation for N-heptadecan-9-yl-8-[2-hydroxyethyl-[6-[methyl(undecyl)amino]-6-oxohexyl]amino]-N-methyloctanamide?
The canonical SMILES for N-heptadecan-9-yl-8-[2-hydroxyethyl-[6-[methyl(undecyl)amino]-6-oxohexyl]amino]-N-methyloctanamide is CCCCCCCCCCCN(C)C(=O)CCCCCN(CCO)CCCCCCCC(=O)N(C)C(CCCCCCCC)CCCCCCCC.
What is the InChIKey of N-heptadecan-9-yl-8-[2-hydroxyethyl-[6-[methyl(undecyl)amino]-6-oxohexyl]amino]-N-methyloctanamide?
The InChIKey is ZVBJHYSOOHWNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H93N3O3/c1-6-9-12-15-18-19-20-25-32-39-47(4)45(51)37-31-27-34-41-49(42-43-50)40-33-26-21-24-30-38-46(52)48(5)44(35-28-22-16-13-10-7-2)36-29-23-17-14-11-8-3/h44,50H,6-43H2,1-5H3.
What are the key properties of N-heptadecan-9-yl-8-[2-hydroxyethyl-[6-[methyl(undecyl)amino]-6-oxohexyl]amino]-N-methyloctanamide?
N-heptadecan-9-yl-8-[2-hydroxyethyl-[6-[methyl(undecyl)amino]-6-oxohexyl]amino]-N-methyloctanamide has a molecular weight of 736.27 g/mol, XLogP of 12.50, 41 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptadecan-9-yl-8-[2-hydroxyethyl-[6-[methyl(undecyl)amino]-6-oxohexyl]amino]-N-methyloctanamide is sourced from PubChem (CID 171562649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).