nonyl 2-methyl-8-[(7-methyl-8-nonoxy-8-oxooctyl)-[3-(4-methylpiperazin-1-yl)propyl]amino]octanoate

C44H87N3O4 — CID 171658698

IUPACnonyl 2-methyl-8-[(7-methyl-8-nonoxy-8-oxooctyl)-[3-(4-methylpiperazin-1-yl)propyl]amino]octanoate
SMILESCCCCCCCCCOC(=O)C(C)CCCCCCN(CCCCCCC(C)C(=O)OCCCCCCCCC)CCCN1CCN(C)CC1
InChIInChI=1S/C44H87N3O4/c1-6-8-10-12-14-20-26-39-50-43(48)41(3)29-22-16-18-24-31-46(33-28-34-47-37-35-45(5)36-38-47)32-25-19-17-23-30-42(4)44(49)51-40-27-21-15-13-11-9-7-2/h41-42H,6-40H2,1-5H3
InChIKeyRNJIOYBCLLSACW-UHFFFAOYSA-N
MW722.20 g/mol
LogP10.69
Rot. Bonds36

About nonyl 2-methyl-8-[(7-methyl-8-nonoxy-8-oxooctyl)-[3-(4-methylpiperazin-1-yl)propyl]amino]octanoate

nonyl 2-methyl-8-[(7-methyl-8-nonoxy-8-oxooctyl)-[3-(4-methylpiperazin-1-yl)propyl]amino]octanoate (PubChem CID 171658698) has the molecular formula C44H87N3O4 and a molecular weight of 722.20 g/mol. Its IUPAC name is nonyl 2-methyl-8-[(7-methyl-8-nonoxy-8-oxooctyl)-[3-(4-methylpiperazin-1-yl)propyl]amino]octanoate.

Molecular Properties

Compound Namenonyl 2-methyl-8-[(7-methyl-8-nonoxy-8-oxooctyl)-[3-(4-methylpiperazin-1-yl)propyl]amino]octanoate
PubChem CID171658698
Molecular FormulaC44H87N3O4
Molecular Weight722.20 g/mol
Exact Mass721.67
IUPAC Namenonyl 2-methyl-8-[(7-methyl-8-nonoxy-8-oxooctyl)-[3-(4-methylpiperazin-1-yl)propyl]amino]octanoate
SMILESCCCCCCCCCOC(=O)C(C)CCCCCCN(CCCCCCC(C)C(=O)OCCCCCCCCC)CCCN1CCN(C)CC1
InChIInChI=1S/C44H87N3O4/c1-6-8-10-12-14-20-26-39-50-43(48)41(3)29-22-16-18-24-31-46(33-28-34-47-37-35-45(5)36-38-47)32-25-19-17-23-30-42(4)44(49)51-40-27-21-15-13-11-9-7-2/h41-42H,6-40H2,1-5H3
InChIKeyRNJIOYBCLLSACW-UHFFFAOYSA-N
XLogP10.69
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.20
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze nonyl 2-methyl-8-[(7-methyl-8-nonoxy-8-oxooctyl)-[3-(4-methylpiperazin-1-yl)propyl]amino]octanoate with MolForge

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Related Compounds

3-[3-(2-hexyldecanoyloxy)propyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propyl 2-hexyldecanoate
CID 164814116
4-[2-[4-[2-[bis[4-(2-octyldodecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-octyldodecanoyloxy)butyl]amino]butyl 2-octyldodecanoate
CID 176836303
4-[2-[4-[2-[2-[bis[4-(2-hexyldecanoyloxy)butyl]amino]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]ethyl]piperazin-1-yl]ethyl-[4-(2-hexyldecanoyloxy)butyl]amino]butyl 2-hexyldecanoate
CID 176836294
nonyl 8-[3-(dimethylamino)propyl-(7-methyl-8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate
CID 171659004
dodecyl 3-[3-[4-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl]piperazin-1-yl]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate
CID 73388404
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423
pentyl 8-[2-(4-methylpiperazin-1-yl)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 167418965
6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate
CID 175667480
2-[3-[[3-[2-(4,4-dihexoxybutanoyloxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
CID 171658884
decyl 2-methylhexanoate
CID 86220664
butyl 2-methyloctanoate
CID 54180722

Frequently Asked Questions

What is the IUPAC name of nonyl 2-methyl-8-[(7-methyl-8-nonoxy-8-oxooctyl)-[3-(4-methylpiperazin-1-yl)propyl]amino]octanoate?
The IUPAC name of nonyl 2-methyl-8-[(7-methyl-8-nonoxy-8-oxooctyl)-[3-(4-methylpiperazin-1-yl)propyl]amino]octanoate (CID 171658698) is nonyl 2-methyl-8-[(7-methyl-8-nonoxy-8-oxooctyl)-[3-(4-methylpiperazin-1-yl)propyl]amino]octanoate.
What is the SMILES notation for nonyl 2-methyl-8-[(7-methyl-8-nonoxy-8-oxooctyl)-[3-(4-methylpiperazin-1-yl)propyl]amino]octanoate?
The canonical SMILES for nonyl 2-methyl-8-[(7-methyl-8-nonoxy-8-oxooctyl)-[3-(4-methylpiperazin-1-yl)propyl]amino]octanoate is CCCCCCCCCOC(=O)C(C)CCCCCCN(CCCCCCC(C)C(=O)OCCCCCCCCC)CCCN1CCN(C)CC1.
What is the InChIKey of nonyl 2-methyl-8-[(7-methyl-8-nonoxy-8-oxooctyl)-[3-(4-methylpiperazin-1-yl)propyl]amino]octanoate?
The InChIKey is RNJIOYBCLLSACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H87N3O4/c1-6-8-10-12-14-20-26-39-50-43(48)41(3)29-22-16-18-24-31-46(33-28-34-47-37-35-45(5)36-38-47)32-25-19-17-23-30-42(4)44(49)51-40-27-21-15-13-11-9-7-2/h41-42H,6-40H2,1-5H3.
What are the key properties of nonyl 2-methyl-8-[(7-methyl-8-nonoxy-8-oxooctyl)-[3-(4-methylpiperazin-1-yl)propyl]amino]octanoate?
nonyl 2-methyl-8-[(7-methyl-8-nonoxy-8-oxooctyl)-[3-(4-methylpiperazin-1-yl)propyl]amino]octanoate has a molecular weight of 722.20 g/mol, XLogP of 10.69, 36 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 2-methyl-8-[(7-methyl-8-nonoxy-8-oxooctyl)-[3-(4-methylpiperazin-1-yl)propyl]amino]octanoate is sourced from PubChem (CID 171658698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).