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

C30H62N2O3 — CID 166149192

IUPACheptadecan-9-yl 8-[2-[2-hydroxyethyl(methyl)amino]ethylamino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCNCCN(C)CCO
InChIInChI=1S/C30H62N2O3/c1-4-6-8-10-13-17-21-29(22-18-14-11-9-7-5-2)35-30(34)23-19-15-12-16-20-24-31-25-26-32(3)27-28-33/h29,31,33H,4-28H2,1-3H3
InChIKeyYXCJBRSUNBXOTQ-UHFFFAOYSA-N
MW498.84 g/mol
LogP7.25
Rot. Bonds28

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

heptadecan-9-yl 8-[2-[2-hydroxyethyl(methyl)amino]ethylamino]octanoate (PubChem CID 166149192) has the molecular formula C30H62N2O3 and a molecular weight of 498.84 g/mol. Its IUPAC name is heptadecan-9-yl 8-[2-[2-hydroxyethyl(methyl)amino]ethylamino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[2-[2-hydroxyethyl(methyl)amino]ethylamino]octanoate
PubChem CID166149192
Molecular FormulaC30H62N2O3
Molecular Weight498.84 g/mol
Exact Mass498.48
IUPAC Nameheptadecan-9-yl 8-[2-[2-hydroxyethyl(methyl)amino]ethylamino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCNCCN(C)CCO
InChIInChI=1S/C30H62N2O3/c1-4-6-8-10-13-17-21-29(22-18-14-11-9-7-5-2)35-30(34)23-19-15-12-16-20-24-31-25-26-32(3)27-28-33/h29,31,33H,4-28H2,1-3H3
InChIKeyYXCJBRSUNBXOTQ-UHFFFAOYSA-N
XLogP7.25
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.84
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

heptadecan-9-yl 6-[3-[2-hydroxyethyl-(4-oxo-4-undecoxybutyl)amino]propylamino]hexanoate
CID 177094266
heptadecan-9-yl 8-[2-[2-hydroxyethyl(methyl)amino]ethyl-octylamino]octanoate
CID 170968505
dodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate
CID 155720156
heptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate
CID 146475325
tridecan-7-yl 4-(5-pentyldecylamino)butanoate
CID 174176482
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate
CID 176786483
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
undecan-6-yl octadecanoate
CID 164901581

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[2-[2-hydroxyethyl(methyl)amino]ethylamino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[2-[2-hydroxyethyl(methyl)amino]ethylamino]octanoate (CID 166149192) is heptadecan-9-yl 8-[2-[2-hydroxyethyl(methyl)amino]ethylamino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[2-[2-hydroxyethyl(methyl)amino]ethylamino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[2-[2-hydroxyethyl(methyl)amino]ethylamino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCNCCN(C)CCO.
What is the InChIKey of heptadecan-9-yl 8-[2-[2-hydroxyethyl(methyl)amino]ethylamino]octanoate?
The InChIKey is YXCJBRSUNBXOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H62N2O3/c1-4-6-8-10-13-17-21-29(22-18-14-11-9-7-5-2)35-30(34)23-19-15-12-16-20-24-31-25-26-32(3)27-28-33/h29,31,33H,4-28H2,1-3H3.
What are the key properties of heptadecan-9-yl 8-[2-[2-hydroxyethyl(methyl)amino]ethylamino]octanoate?
heptadecan-9-yl 8-[2-[2-hydroxyethyl(methyl)amino]ethylamino]octanoate has a molecular weight of 498.84 g/mol, XLogP of 7.25, 28 rotatable bonds, 2 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]ethylamino]octanoate is sourced from PubChem (CID 166149192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).