heptadecan-9-yl 8-[[(2R)-2-hydroxypropyl]-(7-nonoxyheptyl)amino]octanoate

C44H89NO4 — CID 167036793

IUPACheptadecan-9-yl 8-[[(2R)-2-hydroxypropyl]-(7-nonoxyheptyl)amino]octanoate
SMILESCCCCCCCCCOCCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)C[C@@H](C)O
InChIInChI=1S/C44H89NO4/c1-5-8-11-14-17-25-32-39-48-40-33-26-19-24-31-38-45(41-42(4)46)37-30-23-18-22-29-36-44(47)49-43(34-27-20-15-12-9-6-2)35-28-21-16-13-10-7-3/h42-43,46H,5-41H2,1-4H3/t42-/m1/s1
InChIKeyFQIWXUPXKFHYTN-HUESYALOSA-N
MW696.20 g/mol
LogP13.14
Rot. Bonds41

About heptadecan-9-yl 8-[[(2R)-2-hydroxypropyl]-(7-nonoxyheptyl)amino]octanoate

heptadecan-9-yl 8-[[(2R)-2-hydroxypropyl]-(7-nonoxyheptyl)amino]octanoate (PubChem CID 167036793) has the molecular formula C44H89NO4 and a molecular weight of 696.20 g/mol. Its IUPAC name is heptadecan-9-yl 8-[[(2R)-2-hydroxypropyl]-(7-nonoxyheptyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[[(2R)-2-hydroxypropyl]-(7-nonoxyheptyl)amino]octanoate
PubChem CID167036793
Molecular FormulaC44H89NO4
Molecular Weight696.20 g/mol
Exact Mass695.68
IUPAC Nameheptadecan-9-yl 8-[[(2R)-2-hydroxypropyl]-(7-nonoxyheptyl)amino]octanoate
SMILESCCCCCCCCCOCCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)C[C@@H](C)O
InChIInChI=1S/C44H89NO4/c1-5-8-11-14-17-25-32-39-48-40-33-26-19-24-31-38-45(41-42(4)46)37-30-23-18-22-29-36-44(47)49-43(34-27-20-15-12-9-6-2)35-28-21-16-13-10-7-3/h42-43,46H,5-41H2,1-4H3/t42-/m1/s1
InChIKeyFQIWXUPXKFHYTN-HUESYALOSA-N
XLogP13.14
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.20
LogP ≤ 513.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze heptadecan-9-yl 8-[[(2R)-2-hydroxypropyl]-(7-nonoxyheptyl)amino]octanoate with MolForge

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Related Compounds

heptadecan-9-yl 8-[2-hydroxyethyl(3-pentoxypropyl)amino]octanoate
CID 126717421
heptadecan-9-yl 8-[2-hydroxyethyl-[6-oxo-6-(2-undecoxyethoxy)hexyl]amino]octanoate
CID 172948289
nonadecan-8-yl 8-[2-(dimethylamino)ethyl-(8-nonadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 146630261
heptadecan-9-yl 7-hydroxy-8-[5-hydroxypentyl(tetradecyl)amino]octanoate
CID 171428752
dodecan-4-yl 8-[2,3-dihydroxypropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 135329764
dodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate
CID 155720156
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 171428746
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-7-hydroxyoctanoate
CID 171428744
heptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 155278281
decan-4-yl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-(5-decan-4-yloxy-5-oxopentyl)amino]butyl]amino]pentanoate
CID 172572303
dodecan-4-yl 8-[2,3-dihydroxypropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;methane
CID 161476893
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[[(2R)-2-hydroxypropyl]-(7-nonoxyheptyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[[(2R)-2-hydroxypropyl]-(7-nonoxyheptyl)amino]octanoate (CID 167036793) is heptadecan-9-yl 8-[[(2R)-2-hydroxypropyl]-(7-nonoxyheptyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[[(2R)-2-hydroxypropyl]-(7-nonoxyheptyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[[(2R)-2-hydroxypropyl]-(7-nonoxyheptyl)amino]octanoate is CCCCCCCCCOCCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)C[C@@H](C)O.
What is the InChIKey of heptadecan-9-yl 8-[[(2R)-2-hydroxypropyl]-(7-nonoxyheptyl)amino]octanoate?
The InChIKey is FQIWXUPXKFHYTN-HUESYALOSA-N. The full InChI is InChI=1S/C44H89NO4/c1-5-8-11-14-17-25-32-39-48-40-33-26-19-24-31-38-45(41-42(4)46)37-30-23-18-22-29-36-44(47)49-43(34-27-20-15-12-9-6-2)35-28-21-16-13-10-7-3/h42-43,46H,5-41H2,1-4H3/t42-/m1/s1.
What are the key properties of heptadecan-9-yl 8-[[(2R)-2-hydroxypropyl]-(7-nonoxyheptyl)amino]octanoate?
heptadecan-9-yl 8-[[(2R)-2-hydroxypropyl]-(7-nonoxyheptyl)amino]octanoate has a molecular weight of 696.20 g/mol, XLogP of 13.14, 41 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[[(2R)-2-hydroxypropyl]-(7-nonoxyheptyl)amino]octanoate is sourced from PubChem (CID 167036793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).