heptadecan-9-yl 8-[7-decanoyloxyheptyl(3-hydroxypropyl)amino]-6,6-dimethyloctanoate

C47H93NO5 — CID 176602895

IUPACheptadecan-9-yl 8-[7-decanoyloxyheptyl(3-hydroxypropyl)amino]-6,6-dimethyloctanoate
SMILESCCCCCCCCCC(=O)OCCCCCCCN(CCCO)CCC(C)(C)CCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C47H93NO5/c1-6-9-12-15-18-22-27-35-45(50)52-43-31-24-19-23-30-39-48(40-32-42-49)41-38-47(4,5)37-29-28-36-46(51)53-44(33-25-20-16-13-10-7-2)34-26-21-17-14-11-8-3/h44,49H,6-43H2,1-5H3
InChIKeyHLBCUKQLRFQKFO-UHFFFAOYSA-N
MW752.26 g/mol
LogP13.69
Rot. Bonds42

About heptadecan-9-yl 8-[7-decanoyloxyheptyl(3-hydroxypropyl)amino]-6,6-dimethyloctanoate

heptadecan-9-yl 8-[7-decanoyloxyheptyl(3-hydroxypropyl)amino]-6,6-dimethyloctanoate (PubChem CID 176602895) has the molecular formula C47H93NO5 and a molecular weight of 752.26 g/mol. Its IUPAC name is heptadecan-9-yl 8-[7-decanoyloxyheptyl(3-hydroxypropyl)amino]-6,6-dimethyloctanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[7-decanoyloxyheptyl(3-hydroxypropyl)amino]-6,6-dimethyloctanoate
PubChem CID176602895
Molecular FormulaC47H93NO5
Molecular Weight752.26 g/mol
Exact Mass751.71
IUPAC Nameheptadecan-9-yl 8-[7-decanoyloxyheptyl(3-hydroxypropyl)amino]-6,6-dimethyloctanoate
SMILESCCCCCCCCCC(=O)OCCCCCCCN(CCCO)CCC(C)(C)CCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C47H93NO5/c1-6-9-12-15-18-22-27-35-45(50)52-43-31-24-19-23-30-39-48(40-32-42-49)41-38-47(4,5)37-29-28-36-46(51)53-44(33-25-20-16-13-10-7-2)34-26-21-17-14-11-8-3/h44,49H,6-43H2,1-5H3
InChIKeyHLBCUKQLRFQKFO-UHFFFAOYSA-N
XLogP13.69
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.26
LogP ≤ 513.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze heptadecan-9-yl 8-[7-decanoyloxyheptyl(3-hydroxypropyl)amino]-6,6-dimethyloctanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

undecyl 8-[(8-henicosan-11-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-6,6-dimethyloctanoate
CID 176602396
heptadecan-9-yl 8-[7-decanoyloxyheptyl(3-hydroxypropyl)amino]-3,3-dimethyloctanoate
CID 176602620
heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]-4,4-dimethyloctanoate
CID 176602839
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
heptadecan-9-yl 8-[3-hydroxypropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate;methane
CID 159917887
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808
[7-[4-hydroxybutyl-(8-nonadecan-10-yloxy-8-oxooctyl)amino]-2,2-dimethylheptyl] undecanoate
CID 176602868
undecyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 163297075
heptadecan-9-yl 8-[2-hydroxyethyl-(7-oxo-7-undecoxyheptyl)amino]octanoate
CID 163297076
hexyl 10-[(10-dodecan-6-yloxy-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate
CID 167389121

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[7-decanoyloxyheptyl(3-hydroxypropyl)amino]-6,6-dimethyloctanoate?
The IUPAC name of heptadecan-9-yl 8-[7-decanoyloxyheptyl(3-hydroxypropyl)amino]-6,6-dimethyloctanoate (CID 176602895) is heptadecan-9-yl 8-[7-decanoyloxyheptyl(3-hydroxypropyl)amino]-6,6-dimethyloctanoate.
What is the SMILES notation for heptadecan-9-yl 8-[7-decanoyloxyheptyl(3-hydroxypropyl)amino]-6,6-dimethyloctanoate?
The canonical SMILES for heptadecan-9-yl 8-[7-decanoyloxyheptyl(3-hydroxypropyl)amino]-6,6-dimethyloctanoate is CCCCCCCCCC(=O)OCCCCCCCN(CCCO)CCC(C)(C)CCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of heptadecan-9-yl 8-[7-decanoyloxyheptyl(3-hydroxypropyl)amino]-6,6-dimethyloctanoate?
The InChIKey is HLBCUKQLRFQKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H93NO5/c1-6-9-12-15-18-22-27-35-45(50)52-43-31-24-19-23-30-39-48(40-32-42-49)41-38-47(4,5)37-29-28-36-46(51)53-44(33-25-20-16-13-10-7-2)34-26-21-17-14-11-8-3/h44,49H,6-43H2,1-5H3.
What are the key properties of heptadecan-9-yl 8-[7-decanoyloxyheptyl(3-hydroxypropyl)amino]-6,6-dimethyloctanoate?
heptadecan-9-yl 8-[7-decanoyloxyheptyl(3-hydroxypropyl)amino]-6,6-dimethyloctanoate has a molecular weight of 752.26 g/mol, XLogP of 13.69, 42 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[7-decanoyloxyheptyl(3-hydroxypropyl)amino]-6,6-dimethyloctanoate is sourced from PubChem (CID 176602895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).