nonyl 8-[[4-(methylamino)-4-oxobutyl]-octylamino]octanoate

C30H60N2O3 — CID 166798426

IUPACnonyl 8-[[4-(methylamino)-4-oxobutyl]-octylamino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC)CCCC(=O)NC
InChIInChI=1S/C30H60N2O3/c1-4-6-8-10-12-17-21-28-35-30(34)24-18-14-13-16-20-26-32(27-22-23-29(33)31-3)25-19-15-11-9-7-5-2/h4-28H2,1-3H3,(H,31,33)
InChIKeyNGJVUPQOPGRKHO-UHFFFAOYSA-N
MW496.82 g/mol
LogP7.81
Rot. Bonds27

About nonyl 8-[[4-(methylamino)-4-oxobutyl]-octylamino]octanoate

nonyl 8-[[4-(methylamino)-4-oxobutyl]-octylamino]octanoate (PubChem CID 166798426) has the molecular formula C30H60N2O3 and a molecular weight of 496.82 g/mol. Its IUPAC name is nonyl 8-[[4-(methylamino)-4-oxobutyl]-octylamino]octanoate.

Molecular Properties

Compound Namenonyl 8-[[4-(methylamino)-4-oxobutyl]-octylamino]octanoate
PubChem CID166798426
Molecular FormulaC30H60N2O3
Molecular Weight496.82 g/mol
Exact Mass496.46
IUPAC Namenonyl 8-[[4-(methylamino)-4-oxobutyl]-octylamino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC)CCCC(=O)NC
InChIInChI=1S/C30H60N2O3/c1-4-6-8-10-12-17-21-28-35-30(34)24-18-14-13-16-20-26-32(27-22-23-29(33)31-3)25-19-15-11-9-7-5-2/h4-28H2,1-3H3,(H,31,33)
InChIKeyNGJVUPQOPGRKHO-UHFFFAOYSA-N
XLogP7.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.82
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-[[4-(methylamino)-4-oxobutyl]-(8-nonoxy-8-oxooctyl)amino]octanoic acid
CID 172782107
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[5-(methylamino)-5-oxopentyl]amino]octanoate
CID 162259927
4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid
CID 178080893
pentyl 4-[2-hydroxyethyl(nonyl)amino]butanoate
CID 129286302
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
3-[4-(methylamino)-4-oxobutanoyl]oxypropyl tetradecanoate
CID 166116621
nonyl 8-[2-chloroethyl-(8-nonoxy-8-oxooctyl)amino]octanoate
CID 129286309
pentyl 6-[2-chloroethyl-(6-oxo-6-pentoxyhexyl)amino]hexanoate
CID 129286273
2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate
CID 137363747
nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate
CID 166923357

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[[4-(methylamino)-4-oxobutyl]-octylamino]octanoate?
The IUPAC name of nonyl 8-[[4-(methylamino)-4-oxobutyl]-octylamino]octanoate (CID 166798426) is nonyl 8-[[4-(methylamino)-4-oxobutyl]-octylamino]octanoate.
What is the SMILES notation for nonyl 8-[[4-(methylamino)-4-oxobutyl]-octylamino]octanoate?
The canonical SMILES for nonyl 8-[[4-(methylamino)-4-oxobutyl]-octylamino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC)CCCC(=O)NC.
What is the InChIKey of nonyl 8-[[4-(methylamino)-4-oxobutyl]-octylamino]octanoate?
The InChIKey is NGJVUPQOPGRKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60N2O3/c1-4-6-8-10-12-17-21-28-35-30(34)24-18-14-13-16-20-26-32(27-22-23-29(33)31-3)25-19-15-11-9-7-5-2/h4-28H2,1-3H3,(H,31,33).
What are the key properties of nonyl 8-[[4-(methylamino)-4-oxobutyl]-octylamino]octanoate?
nonyl 8-[[4-(methylamino)-4-oxobutyl]-octylamino]octanoate has a molecular weight of 496.82 g/mol, XLogP of 7.81, 27 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[[4-(methylamino)-4-oxobutyl]-octylamino]octanoate is sourced from PubChem (CID 166798426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).