heptadecan-9-yl 8-[3-[methoxycarbonyl(methyl)amino]propyl-(8-nonoxynon-8-enyl)amino]octanoate

C49H96N2O5 — CID 142378824

IUPACheptadecan-9-yl 8-[3-[methoxycarbonyl(methyl)amino]propyl-(8-nonoxynon-8-enyl)amino]octanoate
SMILESC=C(CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCN(C)C(=O)OC)OCCCCCCCCC
InChIInChI=1S/C49H96N2O5/c1-7-10-13-16-19-28-35-45-55-46(4)37-29-22-20-26-33-42-51(44-36-41-50(5)49(53)54-6)43-34-27-21-25-32-40-48(52)56-47(38-30-23-17-14-11-8-2)39-31-24-18-15-12-9-3/h47H,4,7-45H2,1-3,5-6H3
InChIKeyQQDYYWBEHGXOSD-UHFFFAOYSA-N
MW793.32 g/mol
LogP14.75
Rot. Bonds44

About heptadecan-9-yl 8-[3-[methoxycarbonyl(methyl)amino]propyl-(8-nonoxynon-8-enyl)amino]octanoate

heptadecan-9-yl 8-[3-[methoxycarbonyl(methyl)amino]propyl-(8-nonoxynon-8-enyl)amino]octanoate (PubChem CID 142378824) has the molecular formula C49H96N2O5 and a molecular weight of 793.32 g/mol. Its IUPAC name is heptadecan-9-yl 8-[3-[methoxycarbonyl(methyl)amino]propyl-(8-nonoxynon-8-enyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[3-[methoxycarbonyl(methyl)amino]propyl-(8-nonoxynon-8-enyl)amino]octanoate
PubChem CID142378824
Molecular FormulaC49H96N2O5
Molecular Weight793.32 g/mol
Exact Mass792.73
IUPAC Nameheptadecan-9-yl 8-[3-[methoxycarbonyl(methyl)amino]propyl-(8-nonoxynon-8-enyl)amino]octanoate
SMILESC=C(CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCN(C)C(=O)OC)OCCCCCCCCC
InChIInChI=1S/C49H96N2O5/c1-7-10-13-16-19-28-35-45-55-46(4)37-29-22-20-26-33-42-51(44-36-41-50(5)49(53)54-6)43-34-27-21-25-32-40-48(52)56-47(38-30-23-17-14-11-8-2)39-31-24-18-15-12-9-3/h47H,4,7-45H2,1-3,5-6H3
InChIKeyQQDYYWBEHGXOSD-UHFFFAOYSA-N
XLogP14.75
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.32
LogP ≤ 514.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

heptadecan-9-yl 8-[methyl(8-nonoxynon-8-enyl)amino]octanoate
CID 142431594
octyl 8-[butyl(8-heptadecan-9-yloxynon-8-enyl)amino]octanoate
CID 168924561
heptyl 8-[3-[acetyl(methyl)amino]propyl-(8-decan-5-yloxy-8-oxooctyl)amino]octanoate
CID 167418943
pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
CID 171836854
heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 135329660
nonyl 8-[2-hydroxyethyl(8-tridecan-7-yloxynon-8-enyl)amino]octanoate
CID 166923338
heptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 155278281
methane;nonyl 8-[4-aminobutyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 160644641
heptadecan-9-yl 8-[2-hydroxyethyl(5-prop-1-en-2-yloxypentyl)amino]octanoate
CID 164551920
heptadecan-9-yl 8-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 168894567
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
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[3-[methoxycarbonyl(methyl)amino]propyl-(8-nonoxynon-8-enyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[3-[methoxycarbonyl(methyl)amino]propyl-(8-nonoxynon-8-enyl)amino]octanoate (CID 142378824) is heptadecan-9-yl 8-[3-[methoxycarbonyl(methyl)amino]propyl-(8-nonoxynon-8-enyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[3-[methoxycarbonyl(methyl)amino]propyl-(8-nonoxynon-8-enyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[3-[methoxycarbonyl(methyl)amino]propyl-(8-nonoxynon-8-enyl)amino]octanoate is C=C(CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCN(C)C(=O)OC)OCCCCCCCCC.
What is the InChIKey of heptadecan-9-yl 8-[3-[methoxycarbonyl(methyl)amino]propyl-(8-nonoxynon-8-enyl)amino]octanoate?
The InChIKey is QQDYYWBEHGXOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H96N2O5/c1-7-10-13-16-19-28-35-45-55-46(4)37-29-22-20-26-33-42-51(44-36-41-50(5)49(53)54-6)43-34-27-21-25-32-40-48(52)56-47(38-30-23-17-14-11-8-2)39-31-24-18-15-12-9-3/h47H,4,7-45H2,1-3,5-6H3.
What are the key properties of heptadecan-9-yl 8-[3-[methoxycarbonyl(methyl)amino]propyl-(8-nonoxynon-8-enyl)amino]octanoate?
heptadecan-9-yl 8-[3-[methoxycarbonyl(methyl)amino]propyl-(8-nonoxynon-8-enyl)amino]octanoate has a molecular weight of 793.32 g/mol, XLogP of 14.75, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[3-[methoxycarbonyl(methyl)amino]propyl-(8-nonoxynon-8-enyl)amino]octanoate is sourced from PubChem (CID 142378824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).