heptadecan-9-yl 8-[2-[2-hydroxyethyl(methyl)amino]ethyl-octylamino]octanoate

C38H78N2O3 — CID 170968505

IUPACheptadecan-9-yl 8-[2-[2-hydroxyethyl(methyl)amino]ethyl-octylamino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC)CCN(C)CCO
InChIInChI=1S/C38H78N2O3/c1-5-8-11-14-18-23-28-37(29-24-19-15-12-9-6-2)43-38(42)30-25-20-17-22-27-32-40(34-33-39(4)35-36-41)31-26-21-16-13-10-7-3/h37,41H,5-36H2,1-4H3
InChIKeyDPYHSSUWNIBIOG-UHFFFAOYSA-N
MW611.05 g/mol
LogP10.33
Rot. Bonds35

About heptadecan-9-yl 8-[2-[2-hydroxyethyl(methyl)amino]ethyl-octylamino]octanoate

heptadecan-9-yl 8-[2-[2-hydroxyethyl(methyl)amino]ethyl-octylamino]octanoate (PubChem CID 170968505) has the molecular formula C38H78N2O3 and a molecular weight of 611.05 g/mol. Its IUPAC name is heptadecan-9-yl 8-[2-[2-hydroxyethyl(methyl)amino]ethyl-octylamino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[2-[2-hydroxyethyl(methyl)amino]ethyl-octylamino]octanoate
PubChem CID170968505
Molecular FormulaC38H78N2O3
Molecular Weight611.05 g/mol
Exact Mass610.60
IUPAC Nameheptadecan-9-yl 8-[2-[2-hydroxyethyl(methyl)amino]ethyl-octylamino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC)CCN(C)CCO
InChIInChI=1S/C38H78N2O3/c1-5-8-11-14-18-23-28-37(29-24-19-15-12-9-6-2)43-38(42)30-25-20-17-22-27-32-40(34-33-39(4)35-36-41)31-26-21-16-13-10-7-3/h37,41H,5-36H2,1-4H3
InChIKeyDPYHSSUWNIBIOG-UHFFFAOYSA-N
XLogP10.33
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.05
LogP ≤ 510.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
CID 166162399
undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate
CID 167389138
heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate
CID 156709901
nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 155278478
heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate
CID 156709912
pentyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate
CID 167418904
nonyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate
CID 126717402
heptadecan-9-yl 8-[2-hydroxyethyl-(5-oxo-5-undecan-3-yloxypentyl)amino]octanoate
CID 153439718
nonadecan-8-yl 8-[2-(dimethylamino)ethyl-(8-nonadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 146630261

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[2-[2-hydroxyethyl(methyl)amino]ethyl-octylamino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[2-[2-hydroxyethyl(methyl)amino]ethyl-octylamino]octanoate (CID 170968505) is heptadecan-9-yl 8-[2-[2-hydroxyethyl(methyl)amino]ethyl-octylamino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[2-[2-hydroxyethyl(methyl)amino]ethyl-octylamino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[2-[2-hydroxyethyl(methyl)amino]ethyl-octylamino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC)CCN(C)CCO.
What is the InChIKey of heptadecan-9-yl 8-[2-[2-hydroxyethyl(methyl)amino]ethyl-octylamino]octanoate?
The InChIKey is DPYHSSUWNIBIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H78N2O3/c1-5-8-11-14-18-23-28-37(29-24-19-15-12-9-6-2)43-38(42)30-25-20-17-22-27-32-40(34-33-39(4)35-36-41)31-26-21-16-13-10-7-3/h37,41H,5-36H2,1-4H3.
What are the key properties of heptadecan-9-yl 8-[2-[2-hydroxyethyl(methyl)amino]ethyl-octylamino]octanoate?
heptadecan-9-yl 8-[2-[2-hydroxyethyl(methyl)amino]ethyl-octylamino]octanoate has a molecular weight of 611.05 g/mol, XLogP of 10.33, 35 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[2-[2-hydroxyethyl(methyl)amino]ethyl-octylamino]octanoate is sourced from PubChem (CID 170968505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).