nonyl 8-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propyl-octylamino]octanoate

C32H61N3O4 — CID 155180199

IUPACnonyl 8-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propyl-octylamino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC)CCCN1C(=O)CN(C)C1=O
InChIInChI=1S/C32H61N3O4/c1-4-6-8-10-12-17-21-28-39-31(37)23-18-14-13-16-20-25-34(24-19-15-11-9-7-5-2)26-22-27-35-30(36)29-33(3)32(35)38/h4-29H2,1-3H3
InChIKeyBAJSJGHYOOUCJR-UHFFFAOYSA-N
MW551.86 g/mol
LogP7.57
Rot. Bonds27

About nonyl 8-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propyl-octylamino]octanoate

nonyl 8-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propyl-octylamino]octanoate (PubChem CID 155180199) has the molecular formula C32H61N3O4 and a molecular weight of 551.86 g/mol. Its IUPAC name is nonyl 8-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propyl-octylamino]octanoate.

Molecular Properties

Compound Namenonyl 8-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propyl-octylamino]octanoate
PubChem CID155180199
Molecular FormulaC32H61N3O4
Molecular Weight551.86 g/mol
Exact Mass551.47
IUPAC Namenonyl 8-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propyl-octylamino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC)CCCN1C(=O)CN(C)C1=O
InChIInChI=1S/C32H61N3O4/c1-4-6-8-10-12-17-21-28-39-31(37)23-18-14-13-16-20-25-34(24-19-15-11-9-7-5-2)26-22-27-35-30(36)29-33(3)32(35)38/h4-29H2,1-3H3
InChIKeyBAJSJGHYOOUCJR-UHFFFAOYSA-N
XLogP7.57
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.86
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

undecyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate
CID 56837638
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
nonyl 8-[2-chloroethyl-(8-nonoxy-8-oxooctyl)amino]octanoate
CID 129286309
4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid
CID 178080893
pentyl 6-[2-chloroethyl-(6-oxo-6-pentoxyhexyl)amino]hexanoate
CID 129286273
dodecyl 3-[3-[4-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl]piperazin-1-yl]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate
CID 73388404
2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate
CID 137363747
nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate
CID 166923357
pentyl 4-[2-hydroxyethyl(nonyl)amino]butanoate
CID 129286302
pentyl 4-[decyl-[4-[4-[4-[decyl-(4-oxo-4-pentoxybutyl)amino]butanoyl]piperazin-1-yl]-4-oxobutyl]amino]butanoate
CID 142498838

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propyl-octylamino]octanoate?
The IUPAC name of nonyl 8-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propyl-octylamino]octanoate (CID 155180199) is nonyl 8-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propyl-octylamino]octanoate.
What is the SMILES notation for nonyl 8-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propyl-octylamino]octanoate?
The canonical SMILES for nonyl 8-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propyl-octylamino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC)CCCN1C(=O)CN(C)C1=O.
What is the InChIKey of nonyl 8-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propyl-octylamino]octanoate?
The InChIKey is BAJSJGHYOOUCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H61N3O4/c1-4-6-8-10-12-17-21-28-39-31(37)23-18-14-13-16-20-25-34(24-19-15-11-9-7-5-2)26-22-27-35-30(36)29-33(3)32(35)38/h4-29H2,1-3H3.
What are the key properties of nonyl 8-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propyl-octylamino]octanoate?
nonyl 8-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propyl-octylamino]octanoate has a molecular weight of 551.86 g/mol, XLogP of 7.57, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propyl-octylamino]octanoate is sourced from PubChem (CID 155180199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).